(E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid

C25H22N2O4S — CID 22784604

IUPAC(E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESCC(Sc1ccc(NC(=O)/C=C/C(=O)O)cc1)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O4S/c1-18(32-22-14-12-19(13-15-22)26-23(28)16-17-24(29)30)25(31)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18H,1H3,(H,26,28)(H,29,30)/b17-16+
InChIKeyOFHXGSQHECMNON-WUKNDPDISA-N
MW446.53 g/mol
LogP5.11
Rot. Bonds8

About (E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid

(E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid (PubChem CID 22784604) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
PubChem CID22784604
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name(E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
SMILESCC(Sc1ccc(NC(=O)/C=C/C(=O)O)cc1)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O4S/c1-18(32-22-14-12-19(13-15-22)26-23(28)16-17-24(29)30)25(31)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18H,1H3,(H,26,28)(H,29,30)/b17-16+
InChIKeyOFHXGSQHECMNON-WUKNDPDISA-N
XLogP5.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid 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

(E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 22785024
(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786175
(E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786084
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
2-(4-acetamidophenyl)sulfanyl-N,N-diphenylbutanamide
CID 19631326
N-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]pentanamide
CID 22782008
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712373
N-[(Z)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22784409
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
(E)-4-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786080
(E)-4-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786182
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786205

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid (CID 22784604) is (E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid is CC(Sc1ccc(NC(=O)/C=C/C(=O)O)cc1)C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
The InChIKey is OFHXGSQHECMNON-WUKNDPDISA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-18(32-22-14-12-19(13-15-22)26-23(28)16-17-24(29)30)25(31)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18H,1H3,(H,26,28)(H,29,30)/b17-16+.
What are the key properties of (E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid?
(E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid has a molecular weight of 446.53 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-[1-oxo-1-(N-phenylanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 22784604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).