[2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C20H23NO3S — CID 6915602

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCC(=O)NCCc3ccccc3)cc2C1
InChIInChI=1S/C20H23NO3S/c1-14-7-8-17-16(11-14)12-18(25-17)20(23)24-13-19(22)21-10-9-15-5-3-2-4-6-15/h2-6,12,14H,7-11,13H2,1H3,(H,21,22)
InChIKeyNUQSNPFGVOZGLD-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.39
Rot. Bonds6

About [2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 6915602) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID6915602
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCC(=O)NCCc3ccccc3)cc2C1
InChIInChI=1S/C20H23NO3S/c1-14-7-8-17-16(11-14)12-18(25-17)20(23)24-13-19(22)21-10-9-15-5-3-2-4-6-15/h2-6,12,14H,7-11,13H2,1H3,(H,21,22)
InChIKeyNUQSNPFGVOZGLD-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-benzamido-2-oxoethyl) (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792206
[2-(2-cyanoethylamino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792107
[2-(methylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792142
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792393
[2-(2-bromoanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402649
[2-(2,6-diethylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515823
[2-(3-acetylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515803
[2-(2,6-difluoroanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515813
[2-(3-fluoroanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7401640
[2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7042560
[2-(3-methoxyanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792308
[2-(cycloheptylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402608

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 6915602) is [2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC1CCc2sc(C(=O)OCC(=O)NCCc3ccccc3)cc2C1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is NUQSNPFGVOZGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14-7-8-17-16(11-14)12-18(25-17)20(23)24-13-19(22)21-10-9-15-5-3-2-4-6-15/h2-6,12,14H,7-11,13H2,1H3,(H,21,22).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6915602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).