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

C16H14ClN2OS+ — CID 4278880

IUPAC3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCc3ccc[nH+]c3)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)/p+1
InChIKeyAVGGXMQWEDJMQV-UHFFFAOYSA-O
MW317.82 g/mol
LogP3.61
Rot. Bonds3

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

3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 4278880) has the molecular formula C16H14ClN2OS+ and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID4278880
Molecular FormulaC16H14ClN2OS+
Molecular Weight317.82 g/mol
Exact Mass317.05
IUPAC Name3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NCc3ccc[nH+]c3)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)/p+1
InChIKeyAVGGXMQWEDJMQV-UHFFFAOYSA-O
XLogP3.61
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide
CID 4081322
3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide
CID 4207704
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 23654865
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-(2-chlorophenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 896642
3-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 35573678
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 4582019
2,6-dichloro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 20787064
3-chloro-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 43843611
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 4278880) is 3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NCc3ccc[nH+]c3)sc2c1.
What is the InChIKey of 3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is AVGGXMQWEDJMQV-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 317.82 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4278880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).