N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C15H20N2OS — CID 79211900

IUPACN-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NC1CCCCNC1)C1CSc2ccccc21
InChIInChI=1S/C15H20N2OS/c18-15(17-11-5-3-4-8-16-9-11)13-10-19-14-7-2-1-6-12(13)14/h1-2,6-7,11,13,16H,3-5,8-10H2,(H,17,18)
InChIKeyJYLGGVPDPNLWRA-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.13
Rot. Bonds2

About N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 79211900) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID79211900
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC NameN-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESO=C(NC1CCCCNC1)C1CSc2ccccc21
InChIInChI=1S/C15H20N2OS/c18-15(17-11-5-3-4-8-16-9-11)13-10-19-14-7-2-1-6-12(13)14/h1-2,6-7,11,13,16H,3-5,8-10H2,(H,17,18)
InChIKeyJYLGGVPDPNLWRA-UHFFFAOYSA-N
XLogP2.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 79211900) is N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide is O=C(NC1CCCCNC1)C1CSc2ccccc21.
What is the InChIKey of N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is JYLGGVPDPNLWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c18-15(17-11-5-3-4-8-16-9-11)13-10-19-14-7-2-1-6-12(13)14/h1-2,6-7,11,13,16H,3-5,8-10H2,(H,17,18).
What are the key properties of N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 276.40 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 79211900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).