N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H31N3O4S — CID 22190016

IUPACN-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(C)cc3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H31N3O4S/c1-22-9-11-24(12-10-22)21-30(36-32(38)25-7-5-4-6-8-25)33(39)35-27-15-19-29(20-16-27)41-23(2)31(37)34-26-13-17-28(40-3)18-14-26/h4-21,23H,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b30-21-
InChIKeyHHGRNFDCWONCEC-OFWBYEQRSA-N
MW565.70 g/mol
LogP6.53
Rot. Bonds10

About N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22190016) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22190016
Molecular FormulaC33H31N3O4S
Molecular Weight565.70 g/mol
Exact Mass565.20
IUPAC NameN-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(C)cc3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H31N3O4S/c1-22-9-11-24(12-10-22)21-30(36-32(38)25-7-5-4-6-8-25)33(39)35-27-15-19-29(20-16-27)41-23(2)31(37)34-26-13-17-28(40-3)18-14-26/h4-21,23H,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b30-21-
InChIKeyHHGRNFDCWONCEC-OFWBYEQRSA-N
XLogP6.53
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386444
N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190034
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386460
N-[(Z)-3-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386475
4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22190030
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386042
N-[(Z)-3-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189996
N-[(Z)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22192920
N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714193
N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313685
N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-[4-[(2R)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 124558376
N-[(Z)-3-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386451

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22190016) is N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(C)cc3)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HHGRNFDCWONCEC-OFWBYEQRSA-N. The full InChI is InChI=1S/C33H31N3O4S/c1-22-9-11-24(12-10-22)21-30(36-32(38)25-7-5-4-6-8-25)33(39)35-27-15-19-29(20-16-27)41-23(2)31(37)34-26-13-17-28(40-3)18-14-26/h4-21,23H,1-3H3,(H,34,37)(H,35,39)(H,36,38)/b30-21-.
What are the key properties of N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 565.70 g/mol, XLogP of 6.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).