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

C17H22N2O4S — CID 18777845

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESO=C(COC(=O)c1csc2c1CCCC2)NC(=O)NC1CCCC1
InChIInChI=1S/C17H22N2O4S/c20-15(19-17(22)18-11-5-1-2-6-11)9-23-16(21)13-10-24-14-8-4-3-7-12(13)14/h10-11H,1-9H2,(H2,18,19,20,22)
InChIKeyDUKZFLXWYAIOOB-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.55
Rot. Bonds4

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

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18777845) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18777845
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESO=C(COC(=O)c1csc2c1CCCC2)NC(=O)NC1CCCC1
InChIInChI=1S/C17H22N2O4S/c20-15(19-17(22)18-11-5-1-2-6-11)9-23-16(21)13-10-24-14-8-4-3-7-12(13)14/h10-11H,1-9H2,(H2,18,19,20,22)
InChIKeyDUKZFLXWYAIOOB-UHFFFAOYSA-N
XLogP2.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835299
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55422104
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 27028616
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351987
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2451959
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2634309
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2634322
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010356
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3939967
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620254
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771385
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149210

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18777845) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is O=C(COC(=O)c1csc2c1CCCC2)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DUKZFLXWYAIOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c20-15(19-17(22)18-11-5-1-2-6-11)9-23-16(21)13-10-24-14-8-4-3-7-12(13)14/h10-11H,1-9H2,(H2,18,19,20,22).
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18777845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).