3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide

C18H24N2O2S — CID 66509289

IUPAC3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
SMILESNCC1CCC(c2c(C(=O)NCCO)sc3ccccc23)CC1
InChIInChI=1S/C18H24N2O2S/c19-11-12-5-7-13(8-6-12)16-14-3-1-2-4-15(14)23-17(16)18(22)20-9-10-21/h1-4,12-13,21H,5-11,19H2,(H,20,22)
InChIKeyKRYVBMWOOVNXBM-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.86
Rot. Bonds5

About 3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide

3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide (PubChem CID 66509289) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
PubChem CID66509289
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
SMILESNCC1CCC(c2c(C(=O)NCCO)sc3ccccc23)CC1
InChIInChI=1S/C18H24N2O2S/c19-11-12-5-7-13(8-6-12)16-14-3-1-2-4-15(14)23-17(16)18(22)20-9-10-21/h1-4,12-13,21H,5-11,19H2,(H,20,22)
InChIKeyKRYVBMWOOVNXBM-UHFFFAOYSA-N
XLogP2.86
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide (CID 66509289) is 3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide is NCC1CCC(c2c(C(=O)NCCO)sc3ccccc23)CC1.
What is the InChIKey of 3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is KRYVBMWOOVNXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c19-11-12-5-7-13(8-6-12)16-14-3-1-2-4-15(14)23-17(16)18(22)20-9-10-21/h1-4,12-13,21H,5-11,19H2,(H,20,22).
What are the key properties of 3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide?
3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 66509289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).