6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H18N2OS — CID 12005050

IUPAC6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)NCc3ccccn3)csc2C1
InChIInChI=1S/C16H18N2OS/c1-11-5-6-13-14(10-20-15(13)8-11)16(19)18-9-12-4-2-3-7-17-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,18,19)
InChIKeyLIPJEJWNTPJQLD-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.20
Rot. Bonds3

About 6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 12005050) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID12005050
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(C(=O)NCc3ccccn3)csc2C1
InChIInChI=1S/C16H18N2OS/c1-11-5-6-13-14(10-20-15(13)8-11)16(19)18-9-12-4-2-3-7-17-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,18,19)
InChIKeyLIPJEJWNTPJQLD-UHFFFAOYSA-N
XLogP3.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 12005050) is 6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(C(=O)NCc3ccccn3)csc2C1.
What is the InChIKey of 6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LIPJEJWNTPJQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11-5-6-13-14(10-20-15(13)8-11)16(19)18-9-12-4-2-3-7-17-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 12005050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).