3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

C16H13ClN2OS — CID 832043

IUPAC3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCc3cccnc3)sc2c1
InChIInChI=1S/C16H13ClN2OS/c1-10-4-5-12-13(7-10)21-15(14(12)17)16(20)19-9-11-3-2-6-18-8-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyAVGGXMQWEDJMQV-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.19
Rot. Bonds3

About 3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 832043) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID832043
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCc3cccnc3)sc2c1
InChIInChI=1S/C16H13ClN2OS/c1-10-4-5-12-13(7-10)21-15(14(12)17)16(20)19-9-11-3-2-6-18-8-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyAVGGXMQWEDJMQV-UHFFFAOYSA-N
XLogP4.19
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 832043) is 3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NCc3cccnc3)sc2c1.
What is the InChIKey of 3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is AVGGXMQWEDJMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-10-4-5-12-13(7-10)21-15(14(12)17)16(20)19-9-11-3-2-6-18-8-11/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 316.81 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 832043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).