N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H31N3O5S — CID 19313481

IUPACN-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(C)c3)NC(=O)c3ccccc3)c2)cc(OC)c1
InChIInChI=1S/C33H31N3O5S/c1-22-9-7-10-23(15-22)16-30(36-32(38)24-11-5-4-6-12-24)33(39)35-25-13-8-14-29(19-25)42-21-31(37)34-26-17-27(40-2)20-28(18-26)41-3/h4-20H,21H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b30-16+
InChIKeyASSYUFKKWUKECG-OKCVXOCRSA-N
MW581.69 g/mol
LogP6.15
Rot. Bonds11

About N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313481) has the molecular formula C33H31N3O5S and a molecular weight of 581.69 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19313481
Molecular FormulaC33H31N3O5S
Molecular Weight581.69 g/mol
Exact Mass581.20
IUPAC NameN-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(C)c3)NC(=O)c3ccccc3)c2)cc(OC)c1
InChIInChI=1S/C33H31N3O5S/c1-22-9-7-10-23(15-22)16-30(36-32(38)24-11-5-4-6-12-24)33(39)35-25-13-8-14-29(19-25)42-21-31(37)34-26-17-27(40-2)20-28(18-26)41-3/h4-20H,21H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b30-16+
InChIKeyASSYUFKKWUKECG-OKCVXOCRSA-N
XLogP6.15
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 56.15
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-[(E)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313485
N-[(E)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313483
N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305708
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314908
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308300
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308281
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307996
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305996
N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19309441
2-[[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19313508
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310605
N-[(Z)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19312316

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313481) is N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc(C)c3)NC(=O)c3ccccc3)c2)cc(OC)c1.
What is the InChIKey of N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ASSYUFKKWUKECG-OKCVXOCRSA-N. The full InChI is InChI=1S/C33H31N3O5S/c1-22-9-7-10-23(15-22)16-30(36-32(38)24-11-5-4-6-12-24)33(39)35-25-13-8-14-29(19-25)42-21-31(37)34-26-17-27(40-2)20-28(18-26)41-3/h4-20H,21H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b30-16+.
What are the key properties of N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 581.69 g/mol, XLogP of 6.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).