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

C18H24N2O4S — CID 55422104

IUPAC[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(OC(=O)c1csc2c1CCCC2)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C18H24N2O4S/c1-11(16(21)20-18(23)19-12-6-2-3-7-12)24-17(22)14-10-25-15-9-5-4-8-13(14)15/h10-12H,2-9H2,1H3,(H2,19,20,21,23)
InChIKeyZXRYFSDEGFNMLD-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.94
Rot. Bonds4

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

[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55422104) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55422104
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(OC(=O)c1csc2c1CCCC2)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C18H24N2O4S/c1-11(16(21)20-18(23)19-12-6-2-3-7-12)24-17(22)14-10-25-15-9-5-4-8-13(14)15/h10-12H,2-9H2,1H3,(H2,19,20,21,23)
InChIKeyZXRYFSDEGFNMLD-UHFFFAOYSA-N
XLogP2.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835278
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987711
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 46790726
[(2R)-1-amino-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835295
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 7722733
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835302
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830679
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840512
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749163
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476830
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373033
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 55358871

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55422104) is [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(OC(=O)c1csc2c1CCCC2)C(=O)NC(=O)NC1CCCC1.
What is the InChIKey of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZXRYFSDEGFNMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-11(16(21)20-18(23)19-12-6-2-3-7-12)24-17(22)14-10-25-15-9-5-4-8-13(14)15/h10-12H,2-9H2,1H3,(H2,19,20,21,23).
What are the key properties of [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55422104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).