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

C19H18N2O5S — CID 22786142

IUPAC(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCOc1cccc(NC(=O)CSc2ccc(NC(=O)/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C19H18N2O5S/c1-26-15-4-2-3-14(11-15)21-18(23)12-27-16-7-5-13(6-8-16)20-17(22)9-10-19(24)25/h2-11H,12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/b10-9+
InChIKeySENHNWIJJUDKAW-MDZDMXLPSA-N
MW386.43 g/mol
LogP3.01
Rot. Bonds8

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

(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22786142) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22786142
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCOc1cccc(NC(=O)CSc2ccc(NC(=O)/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C19H18N2O5S/c1-26-15-4-2-3-14(11-15)21-18(23)12-27-16-7-5-13(6-8-16)20-17(22)9-10-19(24)25/h2-11H,12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/b10-9+
InChIKeySENHNWIJJUDKAW-MDZDMXLPSA-N
XLogP3.01
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.01
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

N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712816
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786135
(E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896802
(E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18894837
(E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784594
(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786118
8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786562
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 22782821
(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896789
3-methoxy-N-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22777789
(E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22785050
N-(3-methoxyphenyl)-3-phenoxyprop-2-enamide
CID 69127158

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22786142) is (E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is COc1cccc(NC(=O)CSc2ccc(NC(=O)/C=C/C(=O)O)cc2)c1.
What is the InChIKey of (E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is SENHNWIJJUDKAW-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-26-15-4-2-3-14(11-15)21-18(23)12-27-16-7-5-13(6-8-16)20-17(22)9-10-19(24)25/h2-11H,12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/b10-9+.
What are the key properties of (E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 386.43 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22786142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).