6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid

C10H6ClN3O3S — CID 114574008

IUPAC6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2nc[nH]c(=O)c2Cl)nc1
InChIInChI=1S/C10H6ClN3O3S/c11-7-8(15)13-4-14-9(7)18-6-2-1-5(3-12-6)10(16)17/h1-4H,(H,16,17)(H,13,14,15)
InChIKeyHSLXUNYQEPZABQ-UHFFFAOYSA-N
MW283.70 g/mol
LogP1.67
Rot. Bonds3

About 6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid

6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 114574008) has the molecular formula C10H6ClN3O3S and a molecular weight of 283.70 g/mol. Its IUPAC name is 6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID114574008
Molecular FormulaC10H6ClN3O3S
Molecular Weight283.70 g/mol
Exact Mass282.98
IUPAC Name6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2nc[nH]c(=O)c2Cl)nc1
InChIInChI=1S/C10H6ClN3O3S/c11-7-8(15)13-4-14-9(7)18-6-2-1-5(3-12-6)10(16)17/h1-4H,(H,16,17)(H,13,14,15)
InChIKeyHSLXUNYQEPZABQ-UHFFFAOYSA-N
XLogP1.67
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-pyridin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 114791008
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]thiophene-2-carboxylic acid
CID 114574122
4-(4-tert-butylphenyl)sulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791065
5-chloro-4-(4-methylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 114790969
6-(2,5-dichlorophenyl)sulfanylpyridine-3-carboxylic acid
CID 29035627
5-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
CID 114791282
6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 114598457
6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 55251280
6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid
CID 61329285
6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 106875322
3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid
CID 107063673
6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 81132972

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid (CID 114574008) is 6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(Sc2nc[nH]c(=O)c2Cl)nc1.
What is the InChIKey of 6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is HSLXUNYQEPZABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O3S/c11-7-8(15)13-4-14-9(7)18-6-2-1-5(3-12-6)10(16)17/h1-4H,(H,16,17)(H,13,14,15).
What are the key properties of 6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid?
6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 283.70 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114574008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).