[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C20H22ClNO3S — CID 7402692

IUPAC[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@H]1CCc2sc(C(=O)OCC(=O)N[C@@H](C)c3ccccc3Cl)cc2C1
InChIInChI=1S/C20H22ClNO3S/c1-12-7-8-17-14(9-12)10-18(26-17)20(24)25-11-19(23)22-13(2)15-5-3-4-6-16(15)21/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyMWEKKPYQJATLQG-STQMWFEESA-N
MW391.92 g/mol
LogP4.56
Rot. Bonds5

About [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7402692) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7402692
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@H]1CCc2sc(C(=O)OCC(=O)N[C@@H](C)c3ccccc3Cl)cc2C1
InChIInChI=1S/C20H22ClNO3S/c1-12-7-8-17-14(9-12)10-18(26-17)20(24)25-11-19(23)22-13(2)15-5-3-4-6-16(15)21/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyMWEKKPYQJATLQG-STQMWFEESA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402682
[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-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402563
[2-(methylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792142
(2-benzamido-2-oxoethyl) (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792206
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2500514
[2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 6915602
[2-(3-fluoroanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7401640
[2-(2-bromoanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402649
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3924847
[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

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7402692) is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is C[C@H]1CCc2sc(C(=O)OCC(=O)N[C@@H](C)c3ccccc3Cl)cc2C1.
What is the InChIKey of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is MWEKKPYQJATLQG-STQMWFEESA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-12-7-8-17-14(9-12)10-18(26-17)20(24)25-11-19(23)22-13(2)15-5-3-4-6-16(15)21/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,22,23)/t12-,13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 391.92 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7402692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).