N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C29H24N2O2S — CID 22784278

IUPACN-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESCSc1ccc(NC(=O)/C(=C/c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H24N2O2S/c1-34-26-18-16-25(17-19-26)30-29(33)27(31-28(32)24-10-6-3-7-11-24)20-21-12-14-23(15-13-21)22-8-4-2-5-9-22/h2-20H,1H3,(H,30,33)(H,31,32)/b27-20-
InChIKeyVHUQFSBCKDCBQT-OOAXWGSJSA-N
MW464.59 g/mol
LogP6.49
Rot. Bonds7

About N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22784278) has the molecular formula C29H24N2O2S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
PubChem CID22784278
Molecular FormulaC29H24N2O2S
Molecular Weight464.59 g/mol
Exact Mass464.16
IUPAC NameN-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
SMILESCSc1ccc(NC(=O)/C(=C/c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H24N2O2S/c1-34-26-18-16-25(17-19-26)30-29(33)27(31-28(32)24-10-6-3-7-11-24)20-21-12-14-23(15-13-21)22-8-4-2-5-9-22/h2-20H,1H3,(H,30,33)(H,31,32)/b27-20-
InChIKeyVHUQFSBCKDCBQT-OOAXWGSJSA-N
XLogP6.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22783738
N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22784280
ethyl 4-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
CID 22784283
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22784296
N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19714969
4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 22189338
1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665285
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783654
methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22783741

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 22784278) is N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is CSc1ccc(NC(=O)/C(=C/c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is VHUQFSBCKDCBQT-OOAXWGSJSA-N. The full InChI is InChI=1S/C29H24N2O2S/c1-34-26-18-16-25(17-19-26)30-29(33)27(31-28(32)24-10-6-3-7-11-24)20-21-12-14-23(15-13-21)22-8-4-2-5-9-22/h2-20H,1H3,(H,30,33)(H,31,32)/b27-20-.
What are the key properties of N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 464.59 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(4-methylsulfanylanilino)-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).