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

C14H12ClN3O2S — CID 135439638

IUPAC5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C14H12ClN3O2S/c1-21-14-17-12-11(13(20)18-14)8(6-10(19)16-12)7-4-2-3-5-9(7)15/h2-5,8H,6H2,1H3,(H2,16,17,18,19,20)
InChIKeyPGDXMAPOWOXWNR-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.62
Rot. Bonds2

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

5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135439638) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135439638
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C14H12ClN3O2S/c1-21-14-17-12-11(13(20)18-14)8(6-10(19)16-12)7-4-2-3-5-9(7)15/h2-5,8H,6H2,1H3,(H2,16,17,18,19,20)
InChIKeyPGDXMAPOWOXWNR-UHFFFAOYSA-N
XLogP2.62
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135439638) is 5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CSc1nc2c(c(=O)[nH]1)C(c1ccccc1Cl)CC(=O)N2.
What is the InChIKey of 5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is PGDXMAPOWOXWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-21-14-17-12-11(13(20)18-14)8(6-10(19)16-12)7-4-2-3-5-9(7)15/h2-5,8H,6H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 321.79 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135439638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).