[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate

C21H17NO4S — CID 8666581

IUPAC[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2ccc3c(c2)CCC(=O)N3)sc2ccccc12
InChIInChI=1S/C21H17NO4S/c1-12-15-4-2-3-5-18(15)27-20(12)21(25)26-11-17(23)14-6-8-16-13(10-14)7-9-19(24)22-16/h2-6,8,10H,7,9,11H2,1H3,(H,22,24)
InChIKeySNJOVYSEECJOHX-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.13
Rot. Bonds4

About [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate

[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666581) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666581
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)c2ccc3c(c2)CCC(=O)N3)sc2ccccc12
InChIInChI=1S/C21H17NO4S/c1-12-15-4-2-3-5-18(15)27-20(12)21(25)26-11-17(23)14-6-8-16-13(10-14)7-9-19(24)22-16/h2-6,8,10H,7,9,11H2,1H3,(H,22,24)
InChIKeySNJOVYSEECJOHX-UHFFFAOYSA-N
XLogP4.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666150
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55817918
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46827513
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666544
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 9456282
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3,5-dichloro-4-methoxybenzoate
CID 9126270
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 55366832
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(acetamidomethyl)benzoate
CID 46818941
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 9291069
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-[ethyl(methyl)amino]benzoate
CID 71884386
6-(3-amino-3-methylbutanoyl)-3,4-dihydro-1H-quinolin-2-one
CID 116915723
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-(3,4-dimethylphenoxy)acetate
CID 55366724

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666581) is [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)c2ccc3c(c2)CCC(=O)N3)sc2ccccc12.
What is the InChIKey of [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is SNJOVYSEECJOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-12-15-4-2-3-5-18(15)27-20(12)21(25)26-11-17(23)14-6-8-16-13(10-14)7-9-19(24)22-16/h2-6,8,10H,7,9,11H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate?
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).