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

C18H19N3O2S — CID 135866435

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

7-[(4,5-dimethylthiophen-2-yl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866435) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 135866435
• Molecular Formula: C18H19N3O2S
• Molecular Weight: 341.44 g/mol
• Exact Mass: 341.12
• IUPAC Name: 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: Cc1cc(CN2CCc3c(nc(-c4ccco4)[nH]c3=O)C2)sc1C
• InChI: InChI=1S/C18H19N3O2S/c1-11-8-13(24-12(11)2)9-21-6-5-14-15(10-21)19-17(20-18(14)22)16-4-3-7-23-16/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,20,22)
• InChIKey: OXCQZLJFYUQPJW-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.44
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866435) is 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-(furan-2-yl)-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-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1cc(CN2CCc3c(nc(-c4ccco4)[nH]c3=O)C2)sc1C.

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

The InChIKey is OXCQZLJFYUQPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-11-8-13(24-12(11)2)9-21-6-5-14-15(10-21)19-17(20-18(14)22)16-4-3-7-23-16/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,20,22).

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

7-[(4,5-dimethylthiophen-2-yl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 341.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4,5-dimethylthiophen-2-yl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).