(E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

C20H18N2O6S — CID 18896765

IUPAC(E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O6S/c1-12(20(26)22-14-5-6-16-17(10-14)28-11-27-16)29-15-4-2-3-13(9-15)21-18(23)7-8-19(24)25/h2-10,12H,11H2,1H3,(H,21,23)(H,22,26)(H,24,25)/b8-7+
InChIKeyZDHHIWYULHMSOM-BQYQJAHWSA-N
MW414.44 g/mol
LogP3.11
Rot. Bonds7

About (E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18896765) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is (E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18896765
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name(E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O6S/c1-12(20(26)22-14-5-6-16-17(10-14)28-11-27-16)29-15-4-2-3-13(9-15)21-18(23)7-8-19(24)25/h2-10,12H,11H2,1H3,(H,21,23)(H,22,26)(H,24,25)/b8-7+
InChIKeyZDHHIWYULHMSOM-BQYQJAHWSA-N
XLogP3.11
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-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

N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316322
(E)-4-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896908
6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896189
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
(E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18896756
(E)-4-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896714
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901288
N-[(E)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311138
N-[(E)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309122
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18905608
(E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896730
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906184

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18896765) is (E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is CC(Sc1cccc(NC(=O)/C=C/C(=O)O)c1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is ZDHHIWYULHMSOM-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-12(20(26)22-14-5-6-16-17(10-14)28-11-27-16)29-15-4-2-3-13(9-15)21-18(23)7-8-19(24)25/h2-10,12H,11H2,1H3,(H,21,23)(H,22,26)(H,24,25)/b8-7+.
What are the key properties of (E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 414.44 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18896765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).