3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide

C26H30N2O2S — CID 98126422

IUPAC3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESCC(=O)NCC1CCC(c2c(C(=O)NCCc3ccccc3)sc3ccccc23)CC1
InChIInChI=1S/C26H30N2O2S/c1-18(29)28-17-20-11-13-21(14-12-20)24-22-9-5-6-10-23(22)31-25(24)26(30)27-16-15-19-7-3-2-4-8-19/h2-10,20-21H,11-17H2,1H3,(H,27,30)(H,28,29)
InChIKeyYNXCFNHREWUGMX-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.28
Rot. Bonds7

About 3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide

3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 98126422) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
PubChem CID98126422
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESCC(=O)NCC1CCC(c2c(C(=O)NCCc3ccccc3)sc3ccccc23)CC1
InChIInChI=1S/C26H30N2O2S/c1-18(29)28-17-20-11-13-21(14-12-20)24-22-9-5-6-10-23(22)31-25(24)26(30)27-16-15-19-7-3-2-4-8-19/h2-10,20-21H,11-17H2,1H3,(H,27,30)(H,28,29)
InChIKeyYNXCFNHREWUGMX-UHFFFAOYSA-N
XLogP5.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide 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 3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide (CID 98126422) is 3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide is CC(=O)NCC1CCC(c2c(C(=O)NCCc3ccccc3)sc3ccccc23)CC1.
What is the InChIKey of 3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is YNXCFNHREWUGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-18(29)28-17-20-11-13-21(14-12-20)24-22-9-5-6-10-23(22)31-25(24)26(30)27-16-15-19-7-3-2-4-8-19/h2-10,20-21H,11-17H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide?
3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 434.61 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(acetamidomethyl)cyclohexyl]-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 98126422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).