3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid

C15H12ClNO2S — CID 107063707

IUPAC3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ccc3c(c2)CCC3)c1Cl
InChIInChI=1S/C15H12ClNO2S/c16-13-12(15(18)19)6-7-17-14(13)20-11-5-4-9-2-1-3-10(9)8-11/h4-8H,1-3H2,(H,18,19)
InChIKeyGIPBOXZHUZYPPE-UHFFFAOYSA-N
MW305.79 g/mol
LogP4.07
Rot. Bonds3

About 3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid

3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 107063707) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid
PubChem CID107063707
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC Name3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ccc3c(c2)CCC3)c1Cl
InChIInChI=1S/C15H12ClNO2S/c16-13-12(15(18)19)6-7-17-14(13)20-11-5-4-9-2-1-3-10(9)8-11/h4-8H,1-3H2,(H,18,19)
InChIKeyGIPBOXZHUZYPPE-UHFFFAOYSA-N
XLogP4.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 107063739
3-chloro-2-pyrimidin-2-ylsulfanylpyridine-4-carboxylic acid
CID 107063696
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-3-carbaldehyde
CID 114057208
2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid
CID 107063650
5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid
CID 107059311
3-chloro-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid
CID 107063804
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid
CID 81301525
2-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-5-fluoropyrimidine
CID 79075917
6-chloro-2,3-dihydro-1H-indene-5-carboxylic acid
CID 125449044
3-chloro-2-(1H-indol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 107063811
2-chloro-5-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]benzoic acid
CID 114570716
2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 63514376

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid (CID 107063707) is 3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(Sc2ccc3c(c2)CCC3)c1Cl.
What is the InChIKey of 3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is GIPBOXZHUZYPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c16-13-12(15(18)19)6-7-17-14(13)20-11-5-4-9-2-1-3-10(9)8-11/h4-8H,1-3H2,(H,18,19).
What are the key properties of 3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid?
3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 305.79 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 107063707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).