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

C19H26N2O2S — CID 66509288

IUPAC3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1C1CCC(CN)CC1
InChIInChI=1S/C19H26N2O2S/c1-23-11-10-21-19(22)18-17(14-8-6-13(12-20)7-9-14)15-4-2-3-5-16(15)24-18/h2-5,13-14H,6-12,20H2,1H3,(H,21,22)
InChIKeyKZWPUHZWIDLPFJ-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.51
Rot. Bonds6

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

3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (PubChem CID 66509288) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
PubChem CID66509288
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1C1CCC(CN)CC1
InChIInChI=1S/C19H26N2O2S/c1-23-11-10-21-19(22)18-17(14-8-6-13(12-20)7-9-14)15-4-2-3-5-16(15)24-18/h2-5,13-14H,6-12,20H2,1H3,(H,21,22)
InChIKeyKZWPUHZWIDLPFJ-UHFFFAOYSA-N
XLogP3.51
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (CID 66509288) is 3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is COCCNC(=O)c1sc2ccccc2c1C1CCC(CN)CC1.
What is the InChIKey of 3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is KZWPUHZWIDLPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-23-11-10-21-19(22)18-17(14-8-6-13(12-20)7-9-14)15-4-2-3-5-16(15)24-18/h2-5,13-14H,6-12,20H2,1H3,(H,21,22).
What are the key properties of 3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 346.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 66509288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).