5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

C21H17N3OS — CID 139237312

IUPAC5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)c3c(=O)[nH]c(=S)[nH]c3n2)cc1
InChIInChI=1S/C21H17N3OS/c1-12-3-7-14(8-4-12)16-11-17(15-9-5-13(2)6-10-15)22-19-18(16)20(25)24-21(26)23-19/h3-11H,1-2H3,(H2,22,23,24,25,26)
InChIKeyIKTUBLSYEJURBV-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.93
Rot. Bonds2

About 5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 139237312) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID139237312
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)c3c(=O)[nH]c(=S)[nH]c3n2)cc1
InChIInChI=1S/C21H17N3OS/c1-12-3-7-14(8-4-12)16-11-17(15-9-5-13(2)6-10-15)22-19-18(16)20(25)24-21(26)23-19/h3-11H,1-2H3,(H2,22,23,24,25,26)
InChIKeyIKTUBLSYEJURBV-UHFFFAOYSA-N
XLogP4.93
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (CID 139237312) is 5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is Cc1ccc(-c2cc(-c3ccc(C)cc3)c3c(=O)[nH]c(=S)[nH]c3n2)cc1.
What is the InChIKey of 5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is IKTUBLSYEJURBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-12-3-7-14(8-4-12)16-11-17(15-9-5-13(2)6-10-15)22-19-18(16)20(25)24-21(26)23-19/h3-11H,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 359.45 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(4-methylphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139237312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).