2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid

C14H13ClN2O2S — CID 69069332

IUPAC2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid
SMILESNc1ccc(SCCc2c(Cl)cccc2C(=O)O)nc1
InChIInChI=1S/C14H13ClN2O2S/c15-12-3-1-2-11(14(18)19)10(12)6-7-20-13-5-4-9(16)8-17-13/h1-5,8H,6-7,16H2,(H,18,19)
InChIKeyKCJYIRXPVINRDO-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.35
Rot. Bonds5

About 2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid

2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid (PubChem CID 69069332) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid
PubChem CID69069332
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid
SMILESNc1ccc(SCCc2c(Cl)cccc2C(=O)O)nc1
InChIInChI=1S/C14H13ClN2O2S/c15-12-3-1-2-11(14(18)19)10(12)6-7-20-13-5-4-9(16)8-17-13/h1-5,8H,6-7,16H2,(H,18,19)
InChIKeyKCJYIRXPVINRDO-UHFFFAOYSA-N
XLogP3.35
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-amino-2-pyridinyl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 43300903
6-[2-(2,6-dichlorophenoxy)ethylsulfanyl]pyridin-3-amine
CID 43301295
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43301399
6-(2-fluoroethylsulfanyl)pyridin-3-amine
CID 80694256
3-[(5-amino-2-pyridinyl)sulfanyl]-N,N-dimethylpropanamide
CID 60962124
[6-[(2,6-dichlorophenyl)methylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 38081740
5-amino-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 43379989
3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid
CID 136550259
3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid
CID 107119895
3-[(5-amino-2-pyridinyl)sulfanyl]-2,2-dimethylpropanehydrazide
CID 79630811
3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid
CID 154093192
2-[(5-amino-2-pyridinyl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 43301243

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid?
The IUPAC name of 2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid (CID 69069332) is 2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid.
What is the SMILES notation for 2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid?
The canonical SMILES for 2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid is Nc1ccc(SCCc2c(Cl)cccc2C(=O)O)nc1.
What is the InChIKey of 2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid?
The InChIKey is KCJYIRXPVINRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-12-3-1-2-11(14(18)19)10(12)6-7-20-13-5-4-9(16)8-17-13/h1-5,8H,6-7,16H2,(H,18,19).
What are the key properties of 2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid?
2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid has a molecular weight of 308.79 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-amino-2-pyridinyl)sulfanyl]ethyl]-3-chlorobenzoic acid is sourced from PubChem (CID 69069332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).