2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C17H20ClN3O4S — CID 108846826

IUPAC2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C17H20ClN3O4S/c1-10-6-14(15(25-2)7-12(10)18)20-9-11(8-19)16(22)21-13(17(23)24)4-5-26-3/h6-7,9,13,20H,4-5H2,1-3H3,(H,21,22)(H,23,24)/b11-9-
InChIKeyQMKOMJUQGDWMDO-LUAWRHEFSA-N
MW397.88 g/mol
LogP2.80
Rot. Bonds9

About 2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846826) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is 2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846826
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C17H20ClN3O4S/c1-10-6-14(15(25-2)7-12(10)18)20-9-11(8-19)16(22)21-13(17(23)24)4-5-26-3/h6-7,9,13,20H,4-5H2,1-3H3,(H,21,22)(H,23,24)/b11-9-
InChIKeyQMKOMJUQGDWMDO-LUAWRHEFSA-N
XLogP2.80
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846709
2-[[(Z)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846626
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846650
2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846824
2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846633
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846833
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821564
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846847
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860240
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858750
2-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846721
(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide
CID 108856887

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846826) is 2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is COc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QMKOMJUQGDWMDO-LUAWRHEFSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-10-6-14(15(25-2)7-12(10)18)20-9-11(8-19)16(22)21-13(17(23)24)4-5-26-3/h6-7,9,13,20H,4-5H2,1-3H3,(H,21,22)(H,23,24)/b11-9-.
What are the key properties of 2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 397.88 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).