2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid

C15H11NO2S2 — CID 63744676

IUPAC2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1csc2ccccc12
InChIInChI=1S/C15H11NO2S2/c17-15(18)12-5-3-7-16-14(12)20-9-10-8-19-13-6-2-1-4-11(10)13/h1-8H,9H2,(H,17,18)
InChIKeySJWURIFHNHGJCO-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.29
Rot. Bonds4

About 2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid

2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 63744676) has the molecular formula C15H11NO2S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID63744676
Molecular FormulaC15H11NO2S2
Molecular Weight301.39 g/mol
Exact Mass301.02
IUPAC Name2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1csc2ccccc12
InChIInChI=1S/C15H11NO2S2/c17-15(18)12-5-3-7-16-14(12)20-9-10-8-19-13-6-2-1-4-11(10)13/h1-8H,9H2,(H,17,18)
InChIKeySJWURIFHNHGJCO-UHFFFAOYSA-N
XLogP4.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43242335
2-(1-benzothiophen-3-yl)-1-(2-methyl-3-pyridinyl)ethanone
CID 105085021
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43352306
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 43385187
2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 26435129
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 24694206
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191
2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10572066
2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10688093
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid (CID 63744676) is 2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is SJWURIFHNHGJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S2/c17-15(18)12-5-3-7-16-14(12)20-9-10-8-19-13-6-2-1-4-11(10)13/h1-8H,9H2,(H,17,18).
What are the key properties of 2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid?
2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 63744676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).