(E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C20H20N2O6S — CID 18896802

IUPAC(E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C=C/C(=O)O)c2)c(OC)c1
InChIInChI=1S/C20H20N2O6S/c1-27-14-6-7-16(17(11-14)28-2)22-19(24)12-29-15-5-3-4-13(10-15)21-18(23)8-9-20(25)26/h3-11H,12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/b9-8+
InChIKeyANUOQWBXNZKGRJ-CMDGGOBGSA-N
MW416.46 g/mol
LogP3.01
Rot. Bonds9

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

(E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18896802) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is (E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18896802
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name(E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C=C/C(=O)O)c2)c(OC)c1
InChIInChI=1S/C20H20N2O6S/c1-27-14-6-7-16(17(11-14)28-2)22-19(24)12-29-15-5-3-4-13(10-15)21-18(23)8-9-20(25)26/h3-11H,12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/b9-8+
InChIKeyANUOQWBXNZKGRJ-CMDGGOBGSA-N
XLogP3.01
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.01
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

(E)-4-[3-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896730
(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786142
(E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18894837
N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908238
(E)-4-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896784
N-[(Z)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304839
(E)-4-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18894838
(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896771
N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307431
N-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906799
2,6-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18907954
N-(2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901830

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18896802) is (E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is COc1ccc(NC(=O)CSc2cccc(NC(=O)/C=C/C(=O)O)c2)c(OC)c1.
What is the InChIKey of (E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is ANUOQWBXNZKGRJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-27-14-6-7-16(17(11-14)28-2)22-19(24)12-29-15-5-3-4-13(10-15)21-18(23)8-9-20(25)26/h3-11H,12H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/b9-8+.
What are the key properties of (E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 416.46 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18896802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).