4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid

C9H5ClN2O3S2 — CID 114574122

IUPAC4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2nc[nH]c(=O)c2Cl)cs1
InChIInChI=1S/C9H5ClN2O3S2/c10-6-7(13)11-3-12-8(6)17-4-1-5(9(14)15)16-2-4/h1-3H,(H,14,15)(H,11,12,13)
InChIKeyUCVNRTYDECWJOK-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.33
Rot. Bonds3

About 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid

4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid (PubChem CID 114574122) has the molecular formula C9H5ClN2O3S2 and a molecular weight of 288.74 g/mol. Its IUPAC name is 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid
PubChem CID114574122
Molecular FormulaC9H5ClN2O3S2
Molecular Weight288.74 g/mol
Exact Mass287.94
IUPAC Name4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2nc[nH]c(=O)c2Cl)cs1
InChIInChI=1S/C9H5ClN2O3S2/c10-6-7(13)11-3-12-8(6)17-4-1-5(9(14)15)16-2-4/h1-3H,(H,14,15)(H,11,12,13)
InChIKeyUCVNRTYDECWJOK-UHFFFAOYSA-N
XLogP2.33
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-(3-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 114791314
4-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid
CID 79728634
5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 114790969
6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid
CID 114574008
4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791065
5-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
CID 114791282
4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]thiophene-2-carboxylic acid
CID 79139886
4-(6-chloropyrazin-2-yl)sulfanylthiophene-2-carboxylic acid
CID 114335555
5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1H-pyrimidin-6-one
CID 114791347
4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid
CID 116648319
5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754027
5-chloro-4-pyridin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 114791008

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid (CID 114574122) is 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(Sc2nc[nH]c(=O)c2Cl)cs1.
What is the InChIKey of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid?
The InChIKey is UCVNRTYDECWJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O3S2/c10-6-7(13)11-3-12-8(6)17-4-1-5(9(14)15)16-2-4/h1-3H,(H,14,15)(H,11,12,13).
What are the key properties of 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid?
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid has a molecular weight of 288.74 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114574122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).