3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

C19H26N2O2S — CID 110085503

IUPAC3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1CC1CCCCCN1
InChIInChI=1S/C19H26N2O2S/c1-23-12-11-21-19(22)18-16(13-14-7-3-2-6-10-20-14)15-8-4-5-9-17(15)24-18/h4-5,8-9,14,20H,2-3,6-7,10-13H2,1H3,(H,21,22)
InChIKeyIFKZIPMCMBWZST-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.35
Rot. Bonds6

About 3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide

3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (PubChem CID 110085503) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
PubChem CID110085503
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1CC1CCCCCN1
InChIInChI=1S/C19H26N2O2S/c1-23-12-11-21-19(22)18-16(13-14-7-3-2-6-10-20-14)15-8-4-5-9-17(15)24-18/h4-5,8-9,14,20H,2-3,6-7,10-13H2,1H3,(H,21,22)
InChIKeyIFKZIPMCMBWZST-UHFFFAOYSA-N
XLogP3.35
TPSA50.36 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 ≤ 53.35
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-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide (CID 110085503) is 3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is COCCNC(=O)c1sc2ccccc2c1CC1CCCCCN1.
What is the InChIKey of 3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is IFKZIPMCMBWZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-23-12-11-21-19(22)18-16(13-14-7-3-2-6-10-20-14)15-8-4-5-9-17(15)24-18/h4-5,8-9,14,20H,2-3,6-7,10-13H2,1H3,(H,21,22).
What are the key properties of 3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide?
3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 346.50 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110085503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).