1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C16H15N3OS — CID 83381278

IUPAC1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(=O)[nH]c(=S)n(Cc3ccccc3)c2n1
InChIInChI=1S/C16H15N3OS/c1-10-8-11(2)17-14-13(10)15(20)18-16(21)19(14)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,20,21)
InChIKeyOAACOKGKMBSAAT-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.12
Rot. Bonds2

About 1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 83381278) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID83381278
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(=O)[nH]c(=S)n(Cc3ccccc3)c2n1
InChIInChI=1S/C16H15N3OS/c1-10-8-11(2)17-14-13(10)15(20)18-16(21)19(14)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,20,21)
InChIKeyOAACOKGKMBSAAT-UHFFFAOYSA-N
XLogP3.12
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2101204
3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 20755130
1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 10858162
1-benzyl-5,7-bis(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 2423874
ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate
CID 149163369
methyl 1-ethyl-7-methyl-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylate
CID 46318405
1,3-dibenzyl-6-methyl-1,3,5-triazine-2,4-dione
CID 118357157
5,7-dimethyl-1-phenyl-3-(pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 17250755
7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 19576814
3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide
CID 90764004
1-benzyl-5,6-bis(methylideneamino)-2-sulfanylidenepyrimidin-4-one
CID 145412253
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 83381278) is 1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is Cc1cc(C)c2c(=O)[nH]c(=S)n(Cc3ccccc3)c2n1.
What is the InChIKey of 1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is OAACOKGKMBSAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-10-8-11(2)17-14-13(10)15(20)18-16(21)19(14)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,20,21).
What are the key properties of 1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 297.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 83381278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).