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

C21H22N2O6S — CID 18896730

IUPAC(E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C=C/C(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H22N2O6S/c1-13(21(27)23-17-8-7-15(28-2)12-18(17)29-3)30-16-6-4-5-14(11-16)22-19(24)9-10-20(25)26/h4-13H,1-3H3,(H,22,24)(H,23,27)(H,25,26)/b10-9+
InChIKeyZBAJVUBLCFEZFF-MDZDMXLPSA-N
MW430.48 g/mol
LogP3.40
Rot. Bonds9

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

(E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18896730) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is (E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18896730
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name(E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C=C/C(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H22N2O6S/c1-13(21(27)23-17-8-7-15(28-2)12-18(17)29-3)30-16-6-4-5-14(11-16)22-19(24)9-10-20(25)26/h4-13H,1-3H3,(H,22,24)(H,23,27)(H,25,26)/b10-9+
InChIKeyZBAJVUBLCFEZFF-MDZDMXLPSA-N
XLogP3.40
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901830
2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 18900966
N-(2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316287
N-(2,4-dimethoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905862
(E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896802
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316863
N-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904422
(E)-4-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896714
N-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901255
2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 18901182
(E)-4-oxo-4-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18896756
(2R)-N-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 9398153

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18896730) is (E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is COc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C=C/C(=O)O)c2)c(OC)c1.
What is the InChIKey of (E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is ZBAJVUBLCFEZFF-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-13(21(27)23-17-8-7-15(28-2)12-18(17)29-3)30-16-6-4-5-14(11-16)22-19(24)9-10-20(25)26/h4-13H,1-3H3,(H,22,24)(H,23,27)(H,25,26)/b10-9+.
What are the key properties of (E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 430.48 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18896730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).