4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid

C10H8N2O3S2 — CID 114574123

IUPAC4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESCc1nc(Sc2csc(C(=O)O)c2)cc(=O)[nH]1
InChIInChI=1S/C10H8N2O3S2/c1-5-11-8(13)3-9(12-5)17-6-2-7(10(14)15)16-4-6/h2-4H,1H3,(H,14,15)(H,11,12,13)
InChIKeyTTXGBGQWZUKLJH-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.99
Rot. Bonds3

About 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid

4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid (PubChem CID 114574123) has the molecular formula C10H8N2O3S2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid
PubChem CID114574123
Molecular FormulaC10H8N2O3S2
Molecular Weight268.32 g/mol
Exact Mass268.00
IUPAC Name4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESCc1nc(Sc2csc(C(=O)O)c2)cc(=O)[nH]1
InChIInChI=1S/C10H8N2O3S2/c1-5-11-8(13)3-9(12-5)17-6-2-7(10(14)15)16-4-6/h2-4H,1H3,(H,14,15)(H,11,12,13)
InChIKeyTTXGBGQWZUKLJH-UHFFFAOYSA-N
XLogP1.99
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic 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

4-(6-methylpyridazin-3-yl)sulfanylthiophene-2-carboxylic acid
CID 79140538
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573962
4-(6-chloropyrazin-2-yl)sulfanylthiophene-2-carboxylic acid
CID 114335555
4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid
CID 79139184
4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid
CID 79139886
4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid
CID 79140540
4-(2-hydroxyphenyl)sulfanyl-2-methyl-1H-pyrimidin-6-one
CID 114581057
4-(6-ethylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid
CID 79140164
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid
CID 114574122
4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid
CID 116648319
5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid
CID 114574184
4-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid
CID 102686163

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid (CID 114574123) is 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid is Cc1nc(Sc2csc(C(=O)O)c2)cc(=O)[nH]1.
What is the InChIKey of 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid?
The InChIKey is TTXGBGQWZUKLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S2/c1-5-11-8(13)3-9(12-5)17-6-2-7(10(14)15)16-4-6/h2-4H,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid?
4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114574123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).