5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

C24H18N4OS — CID 90644879

IUPAC5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnc2[nH]c(=S)[nH]c(=O)c12
InChIInChI=1S/C24H18N4OS/c1-14-18(17-12-13-25-22-20(17)23(29)28-24(30)27-22)19(15-8-4-2-5-9-15)21(26-14)16-10-6-3-7-11-16/h2-13,26H,1H3,(H2,25,27,28,29,30)
InChIKeyRNAZYMHNUQJZSX-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.62
Rot. Bonds3

About 5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 90644879) has the molecular formula C24H18N4OS and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID90644879
Molecular FormulaC24H18N4OS
Molecular Weight410.50 g/mol
Exact Mass410.12
IUPAC Name5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnc2[nH]c(=S)[nH]c(=O)c12
InChIInChI=1S/C24H18N4OS/c1-14-18(17-12-13-25-22-20(17)23(29)28-24(30)27-22)19(15-8-4-2-5-9-15)21(26-14)16-10-6-3-7-11-16/h2-13,26H,1H3,(H2,25,27,28,29,30)
InChIKeyRNAZYMHNUQJZSX-UHFFFAOYSA-N
XLogP5.62
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.62
H-Bond Donors ≤ 53
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-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (CID 90644879) is 5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccnc2[nH]c(=S)[nH]c(=O)c12.
What is the InChIKey of 5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is RNAZYMHNUQJZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4OS/c1-14-18(17-12-13-25-22-20(17)23(29)28-24(30)27-22)19(15-8-4-2-5-9-15)21(26-14)16-10-6-3-7-11-16/h2-13,26H,1H3,(H2,25,27,28,29,30).
What are the key properties of 5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 410.50 g/mol, XLogP of 5.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 90644879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).