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

C25H23N3O4S — CID 19300493

IUPACN-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(N)=O)c2)cc1
InChIInChI=1S/C25H23N3O4S/c1-32-20-12-10-17(11-13-20)14-22(28-24(30)18-6-3-2-4-7-18)25(31)27-19-8-5-9-21(15-19)33-16-23(26)29/h2-15H,16H2,1H3,(H2,26,29)(H,27,31)(H,28,30)/b22-14+
InChIKeyUGQOZEMYMJVSCX-HYARGMPZSA-N
MW461.54 g/mol
LogP3.68
Rot. Bonds9

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

N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300493) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19300493
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC NameN-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(N)=O)c2)cc1
InChIInChI=1S/C25H23N3O4S/c1-32-20-12-10-17(11-13-20)14-22(28-24(30)18-6-3-2-4-7-18)25(31)27-19-8-5-9-21(15-19)33-16-23(26)29/h2-15H,16H2,1H3,(H2,26,29)(H,27,31)(H,28,30)/b22-14+
InChIKeyUGQOZEMYMJVSCX-HYARGMPZSA-N
XLogP3.68
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.68
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

methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494
N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19300676
N-[(E)-1-(4-methoxyphenyl)-3-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308859
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310605
N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308872
methyl 2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300448
N-[(E)-3-[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308849
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308300
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301293
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305996
3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
methyl 2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300884

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19300493) is N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(N)=O)c2)cc1.
What is the InChIKey of N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is UGQOZEMYMJVSCX-HYARGMPZSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-32-20-12-10-17(11-13-20)14-22(28-24(30)18-6-3-2-4-7-18)25(31)27-19-8-5-9-21(15-19)33-16-23(26)29/h2-15H,16H2,1H3,(H2,26,29)(H,27,31)(H,28,30)/b22-14+.
What are the key properties of N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 461.54 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).