5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one

C24H19N3O2S — CID 23968663

IUPAC5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccccc2c1C1C=C(c2ccccc2)Nc2[nH]c(=S)[nH]c(=O)c21
InChIInChI=1S/C24H19N3O2S/c1-29-19-12-11-14-7-5-6-10-16(14)20(19)17-13-18(15-8-3-2-4-9-15)25-22-21(17)23(28)27-24(30)26-22/h2-13,17H,1H3,(H3,25,26,27,28,30)
InChIKeyCKBPAJGJIFDHBW-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.19
Rot. Bonds3

About 5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one

5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 23968663) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID23968663
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccccc2c1C1C=C(c2ccccc2)Nc2[nH]c(=S)[nH]c(=O)c21
InChIInChI=1S/C24H19N3O2S/c1-29-19-12-11-14-7-5-6-10-16(14)20(19)17-13-18(15-8-3-2-4-9-15)25-22-21(17)23(28)27-24(30)26-22/h2-13,17H,1H3,(H3,25,26,27,28,30)
InChIKeyCKBPAJGJIFDHBW-UHFFFAOYSA-N
XLogP5.19
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.19
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 5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one (CID 23968663) is 5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one is COc1ccc2ccccc2c1C1C=C(c2ccccc2)Nc2[nH]c(=S)[nH]c(=O)c21.
What is the InChIKey of 5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is CKBPAJGJIFDHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-29-19-12-11-14-7-5-6-10-16(14)20(19)17-13-18(15-8-3-2-4-9-15)25-22-21(17)23(28)27-24(30)26-22/h2-13,17H,1H3,(H3,25,26,27,28,30).
What are the key properties of 5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one?
5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 413.50 g/mol, XLogP of 5.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxynaphthalen-1-yl)-7-phenyl-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23968663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).