N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C30H26N2O4S — CID 22784485

IUPACN-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(O)ccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C30H26N2O4S/c1-36-28-19-25(33)15-12-23(28)18-27(32-29(34)22-10-6-3-7-11-22)30(35)31-24-13-16-26(17-14-24)37-20-21-8-4-2-5-9-21/h2-19,33H,20H2,1H3,(H,31,35)(H,32,34)/b27-18-
InChIKeyAADRXDDAACFGEN-IMRQLAEWSA-N
MW510.62 g/mol
LogP6.10
Rot. Bonds9

About N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22784485) has the molecular formula C30H26N2O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22784485
Molecular FormulaC30H26N2O4S
Molecular Weight510.62 g/mol
Exact Mass510.16
IUPAC NameN-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(O)ccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C30H26N2O4S/c1-36-28-19-25(33)15-12-23(28)18-27(32-29(34)22-10-6-3-7-11-22)30(35)31-24-13-16-26(17-14-24)37-20-21-8-4-2-5-9-21/h2-19,33H,20H2,1H3,(H,31,35)(H,32,34)/b27-18-
InChIKeyAADRXDDAACFGEN-IMRQLAEWSA-N
XLogP6.10
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.10
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-(3-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301026
N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22784480
N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22784394
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385666
N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22784380
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-(2,4-dimethoxyphenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385706
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
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19315506
4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 19315667
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22186740

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22784485) is N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(O)ccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)cc1.
What is the InChIKey of N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AADRXDDAACFGEN-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H26N2O4S/c1-36-28-19-25(33)15-12-23(28)18-27(32-29(34)22-10-6-3-7-11-22)30(35)31-24-13-16-26(17-14-24)37-20-21-8-4-2-5-9-21/h2-19,33H,20H2,1H3,(H,31,35)(H,32,34)/b27-18-.
What are the key properties of N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 510.62 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).