7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid

C14H15N3O4S — CID 19576814

IUPAC7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(=O)[nH]c(=S)n(CC3CCCO3)c2n1
InChIInChI=1S/C14H15N3O4S/c1-7-5-9(13(19)20)10-11(15-7)17(14(22)16-12(10)18)6-8-3-2-4-21-8/h5,8H,2-4,6H2,1H3,(H,19,20)(H,16,18,22)
InChIKeyOHFVIFSASRRCMW-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.64
Rot. Bonds3

About 7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid

7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 19576814) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID19576814
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1cc(C(=O)O)c2c(=O)[nH]c(=S)n(CC3CCCO3)c2n1
InChIInChI=1S/C14H15N3O4S/c1-7-5-9(13(19)20)10-11(15-7)17(14(22)16-12(10)18)6-8-3-2-4-21-8/h5,8H,2-4,6H2,1H3,(H,19,20)(H,16,18,22)
InChIKeyOHFVIFSASRRCMW-UHFFFAOYSA-N
XLogP1.64
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823519
7-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090434
7-(1-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090281
3-[3-cyano-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
CID 69059950
7-(furan-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090293
7-(furan-2-yl)-1-(oxolan-2-ylmethyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 44823604
7-(1-ethylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090439
1-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090240
3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one
CID 91191868
4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
CID 2517686
1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 83381278
1,3,7-trimethyl-2,4-dioxo-N-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidine-5-carboxamide
CID 53007734

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid (CID 19576814) is 7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid is Cc1cc(C(=O)O)c2c(=O)[nH]c(=S)n(CC3CCCO3)c2n1.
What is the InChIKey of 7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is OHFVIFSASRRCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-7-5-9(13(19)20)10-11(15-7)17(14(22)16-12(10)18)6-8-3-2-4-21-8/h5,8H,2-4,6H2,1H3,(H,19,20)(H,16,18,22).
What are the key properties of 7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid?
7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 19576814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).