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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

3 API Suppliers, 2 CEP/COS, 1 Listed Suppliers

3 API Suppliers
2 CEP/COS
1 Listed Suppliers

MARKET PLACE

2 APIs

marketPlace
2 APIs

REF. STANDARDS & IMPURITIES

2 EDQM , 3 USP

otherSolutions
2 EDQM
3 USP

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

0INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

0 DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

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Also known as:

Molecular Formula

C₂₀H₂₂N₄O₆S

Molecular Weight

446.5 g/mol

InChI Key

HMCCXLBXIJMERM-UHFFFAOYSA-N

1 2D Structure

AC-424

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (NE)-N-[[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylanilino]-(methoxycarbonylamino)methylidene]carbamate

2.1.2 InChI

InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)

2.1.3 InChI Key

HMCCXLBXIJMERM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC

2.1.5 Isomeric SMILES

COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)N/C(=N\C(=O)OC)/NC(=O)OC

2.2 Create Date

2006-10-24

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₂N₄O₆S
Molecular Weight	446.5 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	446.12600561 g/mol
Monoisotopic Mass	446.12600561 g/mol
Topological Polar Surface Area	153 A^2
Heavy Atom Count	31
Formal Charge	0
Complexity	641
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1