[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21NO4S — CID 7830679

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C20H21NO4S/c1-12(22)14-7-9-15(10-8-14)21-19(23)13(2)25-20(24)17-11-26-18-6-4-3-5-16(17)18/h7-11,13H,3-6H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyKQVOKPSOTMHREO-ZDUSSCGKSA-N
MW371.46 g/mol
LogP4.01
Rot. Bonds5

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7830679) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7830679
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C20H21NO4S/c1-12(22)14-7-9-15(10-8-14)21-19(23)13(2)25-20(24)17-11-26-18-6-4-3-5-16(17)18/h7-11,13H,3-6H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyKQVOKPSOTMHREO-ZDUSSCGKSA-N
XLogP4.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835273
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987647
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987711
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835278
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46623429
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835308
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987717
[(2R)-1-amino-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835295
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987740
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3892618
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55422104
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 24686549

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7830679) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2csc3c2CCCC3)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KQVOKPSOTMHREO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-12(22)14-7-9-15(10-8-14)21-19(23)13(2)25-20(24)17-11-26-18-6-4-3-5-16(17)18/h7-11,13H,3-6H2,1-2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7830679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).