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

C19H17NO5S — CID 18894837

IUPAC(E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCOc1cccc(C(=O)CSc2cccc(NC(=O)/C=C/C(=O)O)c2)c1
InChIInChI=1S/C19H17NO5S/c1-25-15-6-2-4-13(10-15)17(21)12-26-16-7-3-5-14(11-16)20-18(22)8-9-19(23)24/h2-11H,12H2,1H3,(H,20,22)(H,23,24)/b9-8+
InChIKeyJWQJROHDBQTYAN-CMDGGOBGSA-N
MW371.41 g/mol
LogP3.25
Rot. Bonds8

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

(E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18894837) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is (E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18894837
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name(E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCOc1cccc(C(=O)CSc2cccc(NC(=O)/C=C/C(=O)O)c2)c1
InChIInChI=1S/C19H17NO5S/c1-25-15-6-2-4-13(10-15)17(21)12-26-16-7-3-5-14(11-16)20-18(22)8-9-19(23)24/h2-11H,12H2,1H3,(H,20,22)(H,23,24)/b9-8+
InChIKeyJWQJROHDBQTYAN-CMDGGOBGSA-N
XLogP3.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 19299456
N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 19299690
(E)-4-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18894838
2,6-dimethoxy-N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299834
(E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896802
N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 19299420
(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786142
2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18894783
(E)-4-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18894841
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 19299539
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301113
2-(3-chlorophenyl)sulfanyl-1-(3-methoxyphenyl)ethanone
CID 55101851

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18894837) is (E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is COc1cccc(C(=O)CSc2cccc(NC(=O)/C=C/C(=O)O)c2)c1.
What is the InChIKey of (E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is JWQJROHDBQTYAN-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-25-15-6-2-4-13(10-15)17(21)12-26-16-7-3-5-14(11-16)20-18(22)8-9-19(23)24/h2-11H,12H2,1H3,(H,20,22)(H,23,24)/b9-8+.
What are the key properties of (E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 371.41 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18894837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).