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

C32H28N2O4S — CID 22783460

IUPACN-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H28N2O4S/c1-2-38-27-17-13-23(14-18-27)21-29(34-31(36)25-11-7-4-8-12-25)32(37)33-26-15-19-28(20-16-26)39-22-30(35)24-9-5-3-6-10-24/h3-21H,2,22H2,1H3,(H,33,37)(H,34,36)/b29-21-
InChIKeyUINWSXVGNHTNDH-ANYBSYGZSA-N
MW536.65 g/mol
LogP6.47
Rot. Bonds11

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

N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide (PubChem CID 22783460) has the molecular formula C32H28N2O4S and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
PubChem CID22783460
Molecular FormulaC32H28N2O4S
Molecular Weight536.65 g/mol
Exact Mass536.18
IUPAC NameN-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H28N2O4S/c1-2-38-27-17-13-23(14-18-27)21-29(34-31(36)25-11-7-4-8-12-25)32(37)33-26-15-19-28(20-16-26)39-22-30(35)24-9-5-3-6-10-24/h3-21H,2,22H2,1H3,(H,33,37)(H,34,36)/b29-21-
InChIKeyUINWSXVGNHTNDH-ANYBSYGZSA-N
XLogP6.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 56.47
H-Bond Donors ≤ 52
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-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22193496
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187346
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714437
N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783293
N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653
N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6371335
N-[3-(4-ethoxyanilino)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5167576
N-[3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3735043
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783447
3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22187380
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301286
methyl 2-[4-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22784021

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide (CID 22783460) is N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
The InChIKey is UINWSXVGNHTNDH-ANYBSYGZSA-N. The full InChI is InChI=1S/C32H28N2O4S/c1-2-38-27-17-13-23(14-18-27)21-29(34-31(36)25-11-7-4-8-12-25)32(37)33-26-15-19-28(20-16-26)39-22-30(35)24-9-5-3-6-10-24/h3-21H,2,22H2,1H3,(H,33,37)(H,34,36)/b29-21-.
What are the key properties of N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide has a molecular weight of 536.65 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).