6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one

C16H15N3O2S — CID 139222785

IUPAC6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-8-11(9(2)20)12(10-6-4-3-5-7-10)13-14(17-8)18-16(22)19-15(13)21/h3-7,12H,1-2H3,(H3,17,18,19,21,22)
InChIKeyMCUPYIIAYXWZJL-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.85
Rot. Bonds2

About 6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one

6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 139222785) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID139222785
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-8-11(9(2)20)12(10-6-4-3-5-7-10)13-14(17-8)18-16(22)19-15(13)21/h3-7,12H,1-2H3,(H3,17,18,19,21,22)
InChIKeyMCUPYIIAYXWZJL-UHFFFAOYSA-N
XLogP2.85
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one (CID 139222785) is 6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one is CC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccccc1.
What is the InChIKey of 6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is MCUPYIIAYXWZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-8-11(9(2)20)12(10-6-4-3-5-7-10)13-14(17-8)18-16(22)19-15(13)21/h3-7,12H,1-2H3,(H3,17,18,19,21,22).
What are the key properties of 6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one?
6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 313.38 g/mol, XLogP of 2.85, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-7-methyl-5-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139222785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).