2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C16H18BrN3O3S — CID 108846833

IUPAC2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C16H18BrN3O3S/c1-10-3-4-13(12(17)7-10)19-9-11(8-18)15(21)20-14(16(22)23)5-6-24-2/h3-4,7,9,14,19H,5-6H2,1-2H3,(H,20,21)(H,22,23)/b11-9-
InChIKeyGHKWPSPEYFPUSE-LUAWRHEFSA-N
MW412.31 g/mol
LogP2.90
Rot. Bonds8

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

2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846833) has the molecular formula C16H18BrN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846833
Molecular FormulaC16H18BrN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.03
IUPAC Name2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C16H18BrN3O3S/c1-10-3-4-13(12(17)7-10)19-9-11(8-18)15(21)20-14(16(22)23)5-6-24-2/h3-4,7,9,14,19H,5-6H2,1-2H3,(H,20,21)(H,22,23)/b11-9-
InChIKeyGHKWPSPEYFPUSE-LUAWRHEFSA-N
XLogP2.90
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846650
2-[[(Z)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846626
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846847
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845714
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846824
2-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846721
2-[[(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846826
2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846633
2-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846549
2-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846638

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846833) is 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C(C#N)=C\Nc1ccc(C)cc1Br)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GHKWPSPEYFPUSE-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H18BrN3O3S/c1-10-3-4-13(12(17)7-10)19-9-11(8-18)15(21)20-14(16(22)23)5-6-24-2/h3-4,7,9,14,19H,5-6H2,1-2H3,(H,20,21)(H,22,23)/b11-9-.
What are the key properties of 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 412.31 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).