5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid

C12H10ClN3O2S — CID 107198631

IUPAC5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1cnc(Sc2c(Cl)cc(N)cc2C(=O)O)nc1
InChIInChI=1S/C12H10ClN3O2S/c1-6-4-15-12(16-5-6)19-10-8(11(17)18)2-7(14)3-9(10)13/h2-5H,14H2,1H3,(H,17,18)
InChIKeyUGMTUTQTTNXGRP-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.87
Rot. Bonds3

About 5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid

5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 107198631) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID107198631
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1cnc(Sc2c(Cl)cc(N)cc2C(=O)O)nc1
InChIInChI=1S/C12H10ClN3O2S/c1-6-4-15-12(16-5-6)19-10-8(11(17)18)2-7(14)3-9(10)13/h2-5H,14H2,1H3,(H,17,18)
InChIKeyUGMTUTQTTNXGRP-UHFFFAOYSA-N
XLogP2.87
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198453
5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid
CID 107198741
5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid
CID 107198800
5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoic acid
CID 107198419
5-amino-3-chloro-2-(4-fluorophenyl)sulfanylbenzoic acid
CID 107198430
5-amino-3-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 107198695
6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 63379996
4-(5-methylpyrimidin-2-yl)sulfanylpyridine-2-carboxylic acid
CID 61382658
5-amino-3-chloro-2-(1-hydroxypropan-2-ylsulfanyl)benzoic acid
CID 107198842
methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
CID 61382843
5-amino-3-chloro-2-(2,5-dimethylphenyl)sulfanylbenzamide
CID 107198489
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61382645

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid (CID 107198631) is 5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid is Cc1cnc(Sc2c(Cl)cc(N)cc2C(=O)O)nc1.
What is the InChIKey of 5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is UGMTUTQTTNXGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c1-6-4-15-12(16-5-6)19-10-8(11(17)18)2-7(14)3-9(10)13/h2-5H,14H2,1H3,(H,17,18).
What are the key properties of 5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid?
5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 295.75 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 107198631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).