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

C15H15N3O2S2 — CID 135439655

IUPAC2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCSc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1
InChIInChI=1S/C15H15N3O2S2/c1-21-9-5-3-8(4-6-9)10-7-11(19)16-13-12(10)14(20)18-15(17-13)22-2/h3-6,10H,7H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyYJRFNRUNJBPOOZ-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.69
Rot. Bonds3

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

2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135439655) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135439655
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Name2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCSc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1
InChIInChI=1S/C15H15N3O2S2/c1-21-9-5-3-8(4-6-9)10-7-11(19)16-13-12(10)14(20)18-15(17-13)22-2/h3-6,10H,7H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyYJRFNRUNJBPOOZ-UHFFFAOYSA-N
XLogP2.69
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135439655) is 2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CSc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1.
What is the InChIKey of 2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is YJRFNRUNJBPOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c1-21-9-5-3-8(4-6-9)10-7-11(19)16-13-12(10)14(20)18-15(17-13)22-2/h3-6,10H,7H2,1-2H3,(H2,16,17,18,19,20).
What are the key properties of 2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 333.44 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(4-methylsulfanylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135439655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).