5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid

C10H8N2O4S — CID 28914515

IUPAC5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2nccc(=O)[nH]2)o1
InChIInChI=1S/C10H8N2O4S/c13-8-3-4-11-10(12-8)17-5-6-1-2-7(16-6)9(14)15/h1-4H,5H2,(H,14,15)(H,11,12,13)
InChIKeyZKHREYRBUVRXAO-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.35
Rot. Bonds4

About 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid

5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 28914515) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID28914515
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2nccc(=O)[nH]2)o1
InChIInChI=1S/C10H8N2O4S/c13-8-3-4-11-10(12-8)17-5-6-1-2-7(16-6)9(14)15/h1-4H,5H2,(H,14,15)(H,11,12,13)
InChIKeyZKHREYRBUVRXAO-UHFFFAOYSA-N
XLogP1.35
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid
CID 16782583
2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 106698582
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28914087
5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 28914610
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 63098945
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 63099284
5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 22680377
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 79244812
2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 19829479
5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992888
5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992418
5-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 28896022

Frequently Asked Questions

What is the IUPAC name of 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid (CID 28914515) is 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CSc2nccc(=O)[nH]2)o1.
What is the InChIKey of 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is ZKHREYRBUVRXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c13-8-3-4-11-10(12-8)17-5-6-1-2-7(16-6)9(14)15/h1-4H,5H2,(H,14,15)(H,11,12,13).
What are the key properties of 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 252.25 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 28914515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).