[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate

C19H22N2O4S — CID 8666760

IUPAC[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCC2)sc2ccccc12
InChIInChI=1S/C19H22N2O4S/c1-11-14-9-5-6-10-15(14)26-16(11)18(23)25-12(2)17(22)21-19(24)20-13-7-3-4-8-13/h5-6,9-10,12-13H,3-4,7-8H2,1-2H3,(H2,20,21,22,24)/t12-/m0/s1
InChIKeyLJGODCHKEFPDFV-LBPRGKRZSA-N
MW374.46 g/mol
LogP3.52
Rot. Bonds4

About [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8666760) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8666760
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCC2)sc2ccccc12
InChIInChI=1S/C19H22N2O4S/c1-11-14-9-5-6-10-15(14)26-16(11)18(23)25-12(2)17(22)21-19(24)20-13-7-3-4-8-13/h5-6,9-10,12-13H,3-4,7-8H2,1-2H3,(H2,20,21,22,24)/t12-/m0/s1
InChIKeyLJGODCHKEFPDFV-LBPRGKRZSA-N
XLogP3.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666350
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666759
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2631136
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666683
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 46790726
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666160
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003218
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476830
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383903
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373033
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373032

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate (CID 8666760) is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCC2)sc2ccccc12.
What is the InChIKey of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is LJGODCHKEFPDFV-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-11-14-9-5-6-10-15(14)26-16(11)18(23)25-12(2)17(22)21-19(24)20-13-7-3-4-8-13/h5-6,9-10,12-13H,3-4,7-8H2,1-2H3,(H2,20,21,22,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate?
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8666760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).