7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H19N3O3S2 — CID 135866434

About 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866434) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 135866434
• Molecular Formula: C15H19N3O3S2
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.09
• IUPAC Name: 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: Cc1cc(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)sc1C
• InChI: InChI=1S/C15H19N3O3S2/c1-9-6-11(22-10(9)2)7-18-5-4-12-13(8-18)16-15(17-14(12)19)23(3,20)21/h6H,4-5,7-8H2,1-3H3,(H,16,17,19)
• InChIKey: HOFPBYPTJJGPOA-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 83.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866434) is 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1cc(CN2CCc3c(nc(S(C)(=O)=O)[nH]c3=O)C2)sc1C.

What is the InChIKey of 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is HOFPBYPTJJGPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-9-6-11(22-10(9)2)7-18-5-4-12-13(8-18)16-15(17-14(12)19)23(3,20)21/h6H,4-5,7-8H2,1-3H3,(H,16,17,19).

What are the key properties of 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 353.47 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).