N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H31N3O6S — CID 19307715

IUPACN-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(C)=O)cc3)c2)c(OC)c1
InChIInChI=1S/C34H31N3O6S/c1-22(38)23-12-15-26(16-13-23)35-32(39)21-44-29-11-7-10-27(19-29)36-34(41)30(37-33(40)24-8-5-4-6-9-24)18-25-14-17-28(42-2)20-31(25)43-3/h4-20H,21H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/b30-18+
InChIKeyCCGJMQMGJRSYDU-UXHLAJHPSA-N
MW609.70 g/mol
LogP6.05
Rot. Bonds12

About N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307715) has the molecular formula C34H31N3O6S and a molecular weight of 609.70 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19307715
Molecular FormulaC34H31N3O6S
Molecular Weight609.70 g/mol
Exact Mass609.19
IUPAC NameN-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(C)=O)cc3)c2)c(OC)c1
InChIInChI=1S/C34H31N3O6S/c1-22(38)23-12-15-26(16-13-23)35-32(39)21-44-29-11-7-10-27(19-29)36-34(41)30(37-33(40)24-8-5-4-6-9-24)18-25-14-17-28(42-2)20-31(25)43-3/h4-20H,21H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/b30-18+
InChIKeyCCGJMQMGJRSYDU-UXHLAJHPSA-N
XLogP6.05
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385666
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307971
4-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19308027
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385712
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385674
N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308001
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190286
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385876
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319614
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385706
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307996
5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid
CID 21385733

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19307715) is N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc(C(C)=O)cc3)c2)c(OC)c1.
What is the InChIKey of N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is CCGJMQMGJRSYDU-UXHLAJHPSA-N. The full InChI is InChI=1S/C34H31N3O6S/c1-22(38)23-12-15-26(16-13-23)35-32(39)21-44-29-11-7-10-27(19-29)36-34(41)30(37-33(40)24-8-5-4-6-9-24)18-25-14-17-28(42-2)20-31(25)43-3/h4-20H,21H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/b30-18+.
What are the key properties of N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 609.70 g/mol, XLogP of 6.05, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).