2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C20H14ClF2N3O2S — CID 135969272

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1CC(c2cccc(F)c2F)c2c(nc(SCc3cccc(Cl)c3)[nH]c2=O)N1
InChIInChI=1S/C20H14ClF2N3O2S/c21-11-4-1-3-10(7-11)9-29-20-25-18-16(19(28)26-20)13(8-15(27)24-18)12-5-2-6-14(22)17(12)23/h1-7,13H,8-9H2,(H2,24,25,26,27,28)
InChIKeyPRKWQPDCSNWVKQ-UHFFFAOYSA-N
MW433.87 g/mol
LogP4.47
Rot. Bonds4

About 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135969272) has the molecular formula C20H14ClF2N3O2S and a molecular weight of 433.87 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135969272
Molecular FormulaC20H14ClF2N3O2S
Molecular Weight433.87 g/mol
Exact Mass433.05
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1CC(c2cccc(F)c2F)c2c(nc(SCc3cccc(Cl)c3)[nH]c2=O)N1
InChIInChI=1S/C20H14ClF2N3O2S/c21-11-4-1-3-10(7-11)9-29-20-25-18-16(19(28)26-20)13(8-15(27)24-18)12-5-2-6-14(22)17(12)23/h1-7,13H,8-9H2,(H2,24,25,26,27,28)
InChIKeyPRKWQPDCSNWVKQ-UHFFFAOYSA-N
XLogP4.47
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135969272) is 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is O=C1CC(c2cccc(F)c2F)c2c(nc(SCc3cccc(Cl)c3)[nH]c2=O)N1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is PRKWQPDCSNWVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N3O2S/c21-11-4-1-3-10(7-11)9-29-20-25-18-16(19(28)26-20)13(8-15(27)24-18)12-5-2-6-14(22)17(12)23/h1-7,13H,8-9H2,(H2,24,25,26,27,28).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 433.87 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-5-(2,3-difluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135969272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).