N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H16N2OS — CID 12004854

IUPACN-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCc1cccnc1)c1csc2c1CCCC2
InChIInChI=1S/C15H16N2OS/c18-15(17-9-11-4-3-7-16-8-11)13-10-19-14-6-2-1-5-12(13)14/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,18)
InChIKeyBQKRFMRTBJNUEP-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.95
Rot. Bonds3

About N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 12004854) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID12004854
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC NameN-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCc1cccnc1)c1csc2c1CCCC2
InChIInChI=1S/C15H16N2OS/c18-15(17-9-11-4-3-7-16-8-11)13-10-19-14-6-2-1-5-12(13)14/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,18)
InChIKeyBQKRFMRTBJNUEP-UHFFFAOYSA-N
XLogP2.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 12004854) is N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCc1cccnc1)c1csc2c1CCCC2.
What is the InChIKey of N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is BQKRFMRTBJNUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c18-15(17-9-11-4-3-7-16-8-11)13-10-19-14-6-2-1-5-12(13)14/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,18).
What are the key properties of N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 272.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 12004854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).