3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one

C24H15ClN2O2S — CID 11293351

IUPAC3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H15ClN2O2S/c25-17-11-13-18(14-12-17)27-23(28)20-19(15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)29-22(20)26-24(27)30/h1-14H,(H,26,30)
InChIKeyPSTSZVOORIRTAK-UHFFFAOYSA-N
MW430.92 g/mol
LogP6.63
Rot. Bonds3

About 3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one

3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one (PubChem CID 11293351) has the molecular formula C24H15ClN2O2S and a molecular weight of 430.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one
PubChem CID11293351
Molecular FormulaC24H15ClN2O2S
Molecular Weight430.92 g/mol
Exact Mass430.05
IUPAC Name3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H15ClN2O2S/c25-17-11-13-18(14-12-17)27-23(28)20-19(15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)29-22(20)26-24(27)30/h1-14H,(H,26,30)
InChIKeyPSTSZVOORIRTAK-UHFFFAOYSA-N
XLogP6.63
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 56.63
H-Bond Donors ≤ 51
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 3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one (CID 11293351) is 3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2[nH]c(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one?
The InChIKey is PSTSZVOORIRTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O2S/c25-17-11-13-18(14-12-17)27-23(28)20-19(15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)29-22(20)26-24(27)30/h1-14H,(H,26,30).
What are the key properties of 3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one?
3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one has a molecular weight of 430.92 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5,6-diphenyl-2-sulfanylidene-1H-furo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11293351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).