[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate

C19H17NO5S — CID 46818282

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cc3ccccc3s2)cc(OC)c1
InChIInChI=1S/C19H17NO5S/c1-23-14-8-13(9-15(10-14)24-2)20-18(21)11-25-19(22)17-7-12-5-3-4-6-16(12)26-17/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyPJQOPXIEONTHIU-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.71
Rot. Bonds6

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 46818282) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID46818282
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cc3ccccc3s2)cc(OC)c1
InChIInChI=1S/C19H17NO5S/c1-23-14-8-13(9-15(10-14)24-2)20-18(21)11-25-19(22)17-7-12-5-3-4-6-16(12)26-17/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyPJQOPXIEONTHIU-UHFFFAOYSA-N
XLogP3.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7489990
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887199
[2-(2-acetylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887266
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
[2-(butylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508158
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628902
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887183
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080550
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-benzothiophene-2-carboxylate
CID 7887185
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631975
[2-(hexylamino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631992
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 17397125

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 46818282) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate is COc1cc(NC(=O)COC(=O)c2cc3ccccc3s2)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is PJQOPXIEONTHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-23-14-8-13(9-15(10-14)24-2)20-18(21)11-25-19(22)17-7-12-5-3-4-6-16(12)26-17/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46818282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).