3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid

C14H13ClN2O2S — CID 65041084

IUPAC3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1nc(Sc2ccc(C(=O)O)cc2Cl)nc(C)c1C
InChIInChI=1S/C14H13ClN2O2S/c1-7-8(2)16-14(17-9(7)3)20-12-5-4-10(13(18)19)6-11(12)15/h4-6H,1-3H3,(H,18,19)
InChIKeyXYEGDFLHUHRVOW-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.90
Rot. Bonds3

About 3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid

3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 65041084) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID65041084
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1nc(Sc2ccc(C(=O)O)cc2Cl)nc(C)c1C
InChIInChI=1S/C14H13ClN2O2S/c1-7-8(2)16-14(17-9(7)3)20-12-5-4-10(13(18)19)6-11(12)15/h4-6H,1-3H3,(H,18,19)
InChIKeyXYEGDFLHUHRVOW-UHFFFAOYSA-N
XLogP3.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63090371
3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 102670334
3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 102925985
5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 65043411
3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
CID 91878865
3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid
CID 63514210
2,6-dimethyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 81036968
1-[3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanone
CID 62910796
3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
CID 63513327
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
3-chloro-4-(2-methoxyethylsulfanyl)benzoic acid
CID 63089662
4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879639

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid (CID 65041084) is 3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid is Cc1nc(Sc2ccc(C(=O)O)cc2Cl)nc(C)c1C.
What is the InChIKey of 3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is XYEGDFLHUHRVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-7-8(2)16-14(17-9(7)3)20-12-5-4-10(13(18)19)6-11(12)15/h4-6H,1-3H3,(H,18,19).
What are the key properties of 3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid?
3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 308.79 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 65041084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).