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

C19H11Cl2N3OS — CID 6199734

IUPAC5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C19H11Cl2N3OS/c20-12-5-1-10(2-6-12)14-9-15(11-3-7-13(21)8-4-11)22-17-16(14)18(25)24-19(26)23-17/h1-9H,(H2,22,23,24,25,26)
InChIKeyMMAPUYFVVQUKML-UHFFFAOYSA-N
MW400.29 g/mol
LogP5.62
Rot. Bonds2

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

5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 6199734) has the molecular formula C19H11Cl2N3OS and a molecular weight of 400.29 g/mol. Its IUPAC name is 5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID6199734
Molecular FormulaC19H11Cl2N3OS
Molecular Weight400.29 g/mol
Exact Mass399.00
IUPAC Name5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C19H11Cl2N3OS/c20-12-5-1-10(2-6-12)14-9-15(11-3-7-13(21)8-4-11)22-17-16(14)18(25)24-19(26)23-17/h1-9H,(H2,22,23,24,25,26)
InChIKeyMMAPUYFVVQUKML-UHFFFAOYSA-N
XLogP5.62
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.29
LogP ≤ 55.62
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-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (CID 6199734) is 5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is MMAPUYFVVQUKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N3OS/c20-12-5-1-10(2-6-12)14-9-15(11-3-7-13(21)8-4-11)22-17-16(14)18(25)24-19(26)23-17/h1-9H,(H2,22,23,24,25,26).
What are the key properties of 5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 400.29 g/mol, XLogP of 5.62, 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-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6199734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).