3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid

C15H15ClN2O2S — CID 102670334

IUPAC3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1nc(SCc2ccc(C(=O)O)cc2Cl)nc(C)c1C
InChIInChI=1S/C15H15ClN2O2S/c1-8-9(2)17-15(18-10(8)3)21-7-12-5-4-11(14(19)20)6-13(12)16/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyXQFWGWHAZBQXHY-UHFFFAOYSA-N
MW322.82 g/mol
LogP4.05
Rot. Bonds4

About 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid

3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 102670334) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID102670334
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1nc(SCc2ccc(C(=O)O)cc2Cl)nc(C)c1C
InChIInChI=1S/C15H15ClN2O2S/c1-8-9(2)17-15(18-10(8)3)21-7-12-5-4-11(14(19)20)6-13(12)16/h4-6H,7H2,1-3H3,(H,19,20)
InChIKeyXQFWGWHAZBQXHY-UHFFFAOYSA-N
XLogP4.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic 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-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668590
3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 65041084
3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoic acid
CID 102670346
3-chloro-4-[(3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 102670308
3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760836
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294
3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
CID 103290020
3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
CID 102670326
3-chloro-4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 102670281
3-chloro-4-(ethylaminomethyl)benzoic acid
CID 117219883
4-butyl-3-chlorobenzoic acid
CID 90111981
4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 16777641

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 102670334) is 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid is Cc1nc(SCc2ccc(C(=O)O)cc2Cl)nc(C)c1C.
What is the InChIKey of 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is XQFWGWHAZBQXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-8-9(2)17-15(18-10(8)3)21-7-12-5-4-11(14(19)20)6-13(12)16/h4-6H,7H2,1-3H3,(H,19,20).
What are the key properties of 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 322.82 g/mol, XLogP of 4.05, 4 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)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 102670334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).