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

C32H28N2O4S — CID 19301636

IUPACN-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1C(=O)CSc1cccc(NC(=O)/C(=C/c2ccc(C)cc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C32H28N2O4S/c1-22-15-17-23(18-16-22)19-28(34-31(36)24-9-4-3-5-10-24)32(37)33-25-11-8-12-26(20-25)39-21-29(35)27-13-6-7-14-30(27)38-2/h3-20H,21H2,1-2H3,(H,33,37)(H,34,36)/b28-19-
InChIKeyGDTBOXRVDYSYQO-USHMODERSA-N
MW536.65 g/mol
LogP6.39
Rot. Bonds10

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

N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19301636) has the molecular formula C32H28N2O4S and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19301636
Molecular FormulaC32H28N2O4S
Molecular Weight536.65 g/mol
Exact Mass536.18
IUPAC NameN-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1C(=O)CSc1cccc(NC(=O)/C(=C/c2ccc(C)cc2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C32H28N2O4S/c1-22-15-17-23(18-16-22)19-28(34-31(36)24-9-4-3-5-10-24)32(37)33-25-11-8-12-26(20-25)39-21-29(35)27-13-6-7-14-30(27)38-2/h3-20H,21H2,1-2H3,(H,33,37)(H,34,36)/b28-19-
InChIKeyGDTBOXRVDYSYQO-USHMODERSA-N
XLogP6.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300884
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301114
N-[(Z)-1-(2-methoxyphenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301349
N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22193502
N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301625
N-[(Z)-3-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301660
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301342
N-[(E)-3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314333
methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300448
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301293
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308281
methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19301636) is N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1C(=O)CSc1cccc(NC(=O)/C(=C/c2ccc(C)cc2)NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is GDTBOXRVDYSYQO-USHMODERSA-N. The full InChI is InChI=1S/C32H28N2O4S/c1-22-15-17-23(18-16-22)19-28(34-31(36)24-9-4-3-5-10-24)32(37)33-25-11-8-12-26(20-25)39-21-29(35)27-13-6-7-14-30(27)38-2/h3-20H,21H2,1-2H3,(H,33,37)(H,34,36)/b28-19-.
What are the key properties of N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 536.65 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).