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

C33H31N3O3S — CID 22189644

IUPACN-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C)c(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C33H31N3O3S/c1-22-13-14-24(3)29(19-22)35-31(37)21-40-28-17-15-27(16-18-28)34-33(39)30(20-26-12-8-7-9-23(26)2)36-32(38)25-10-5-4-6-11-25/h4-20H,21H2,1-3H3,(H,34,39)(H,35,37)(H,36,38)/b30-20-
InChIKeyFAUAWRPEGDNHRH-COEJQBHMSA-N
MW549.70 g/mol
LogP6.75
Rot. Bonds9

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

N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22189644) has the molecular formula C33H31N3O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22189644
Molecular FormulaC33H31N3O3S
Molecular Weight549.70 g/mol
Exact Mass549.21
IUPAC NameN-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C)c(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C33H31N3O3S/c1-22-13-14-24(3)29(19-22)35-31(37)21-40-28-17-15-27(16-18-28)34-33(39)30(20-26-12-8-7-9-23(26)2)36-32(38)25-10-5-4-6-11-25/h4-20H,21H2,1-3H3,(H,34,39)(H,35,37)(H,36,38)/b30-20-
InChIKeyFAUAWRPEGDNHRH-COEJQBHMSA-N
XLogP6.75
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189624
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385686
3-[[2-[4-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 22189679
N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22189625
3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22186750
N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189662
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187128
N-[(Z)-1-(2-methylphenyl)-3-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19715062
3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22189480
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
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-chlorophenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384025

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22189644) is N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(C)c(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is FAUAWRPEGDNHRH-COEJQBHMSA-N. The full InChI is InChI=1S/C33H31N3O3S/c1-22-13-14-24(3)29(19-22)35-31(37)21-40-28-17-15-27(16-18-28)34-33(39)30(20-26-12-8-7-9-23(26)2)36-32(38)25-10-5-4-6-11-25/h4-20H,21H2,1-3H3,(H,34,39)(H,35,37)(H,36,38)/b30-20-.
What are the key properties of N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 549.70 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).