N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H33N3O5S — CID 21385686

IUPACN-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cc(C)ccc3C)cc2)c(OC)c1
InChIInChI=1S/C34H33N3O5S/c1-22-10-11-23(2)29(18-22)36-32(38)21-43-28-16-13-26(14-17-28)35-34(40)30(37-33(39)24-8-6-5-7-9-24)19-25-12-15-27(41-3)20-31(25)42-4/h5-20H,21H2,1-4H3,(H,35,40)(H,36,38)(H,37,39)/b30-19-
InChIKeyQYUNASKTIHMODF-FSGOGVSDSA-N
MW595.72 g/mol
LogP6.46
Rot. Bonds11

About N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21385686) has the molecular formula C34H33N3O5S and a molecular weight of 595.72 g/mol. Its IUPAC name is N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21385686
Molecular FormulaC34H33N3O5S
Molecular Weight595.72 g/mol
Exact Mass595.21
IUPAC NameN-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cc(C)ccc3C)cc2)c(OC)c1
InChIInChI=1S/C34H33N3O5S/c1-22-10-11-23(2)29(18-22)36-32(38)21-43-28-16-13-26(14-17-28)35-34(40)30(37-33(39)24-8-6-5-7-9-24)19-25-12-15-27(41-3)20-31(25)42-4/h5-20H,21H2,1-4H3,(H,35,40)(H,36,38)(H,37,39)/b30-19-
InChIKeyQYUNASKTIHMODF-FSGOGVSDSA-N
XLogP6.46
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385706
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385666
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307991
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-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385902
N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189644
3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22186750
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783344
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385918
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385876
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-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21385686) is N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cc(C)ccc3C)cc2)c(OC)c1.
What is the InChIKey of N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QYUNASKTIHMODF-FSGOGVSDSA-N. The full InChI is InChI=1S/C34H33N3O5S/c1-22-10-11-23(2)29(18-22)36-32(38)21-43-28-16-13-26(14-17-28)35-34(40)30(37-33(39)24-8-6-5-7-9-24)19-25-12-15-27(41-3)20-31(25)42-4/h5-20H,21H2,1-4H3,(H,35,40)(H,36,38)(H,37,39)/b30-19-.
What are the key properties of N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 595.72 g/mol, XLogP of 6.46, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).