[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C18H20ClNO3S — CID 2356170

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1sc2ccccc2c1Cl)C1CCCCC1
InChIInChI=1S/C18H20ClNO3S/c1-20(12-7-3-2-4-8-12)15(21)11-23-18(22)17-16(19)13-9-5-6-10-14(13)24-17/h5-6,9-10,12H,2-4,7-8,11H2,1H3
InChIKeyLKMKWBLSSPCOKX-UHFFFAOYSA-N
MW365.88 g/mol
LogP4.50
Rot. Bonds4

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2356170) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2356170
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1sc2ccccc2c1Cl)C1CCCCC1
InChIInChI=1S/C18H20ClNO3S/c1-20(12-7-3-2-4-8-12)15(21)11-23-18(22)17-16(19)13-9-5-6-10-14(13)24-17/h5-6,9-10,12H,2-4,7-8,11H2,1H3
InChIKeyLKMKWBLSSPCOKX-UHFFFAOYSA-N
XLogP4.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2356170) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is CN(C(=O)COC(=O)c1sc2ccccc2c1Cl)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is LKMKWBLSSPCOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-20(12-7-3-2-4-8-12)15(21)11-23-18(22)17-16(19)13-9-5-6-10-14(13)24-17/h5-6,9-10,12H,2-4,7-8,11H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 365.88 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2356170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).