2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid

C14H16N2O4S — CID 135956699

IUPAC2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid
SMILESCCCc1cc(=O)[nH]c(SCc2cc(C(=O)O)c(C)o2)n1
InChIInChI=1S/C14H16N2O4S/c1-3-4-9-5-12(17)16-14(15-9)21-7-10-6-11(13(18)19)8(2)20-10/h5-6H,3-4,7H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyJGIXNQPMYRFKRY-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.61
Rot. Bonds6

About 2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid

2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 135956699) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid
PubChem CID135956699
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid
SMILESCCCc1cc(=O)[nH]c(SCc2cc(C(=O)O)c(C)o2)n1
InChIInChI=1S/C14H16N2O4S/c1-3-4-9-5-12(17)16-14(15-9)21-7-10-6-11(13(18)19)8(2)20-10/h5-6H,3-4,7H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyJGIXNQPMYRFKRY-UHFFFAOYSA-N
XLogP2.61
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid with MolForge

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Related Compounds

2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43477282
2-(1,2-oxazol-3-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135998670
5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 137013138
2-methyl-4-propyl-1H-pyrimidin-6-one
CID 135624230
2-[(2-aminophenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135933599
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135512436
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135413053
3-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136739901
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135410616
5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968120
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135476403

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid (CID 135956699) is 2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid is CCCc1cc(=O)[nH]c(SCc2cc(C(=O)O)c(C)o2)n1.
What is the InChIKey of 2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is JGIXNQPMYRFKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-4-9-5-12(17)16-14(15-9)21-7-10-6-11(13(18)19)8(2)20-10/h5-6H,3-4,7H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid?
2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 135956699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).