2-cyclohexyl-6-[(5-thiophen-2-ylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H25N3OS2 — CID 135861807

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

2-cyclohexyl-6-[(5-thiophen-2-ylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861807) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 2-cyclohexyl-6-[(5-thiophen-2-ylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-cyclohexyl-6-[(5-thiophen-2-ylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861807
• Molecular Formula: C22H25N3OS2
• Molecular Weight: 411.60 g/mol
• Exact Mass: 411.14
• IUPAC Name: 2-cyclohexyl-6-[(5-thiophen-2-ylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1ccc(-c3cccs3)s1)CC2
• InChI: InChI=1S/C22H25N3OS2/c26-22-17-14-25(13-16-8-9-20(28-16)19-7-4-12-27-19)11-10-18(17)23-21(24-22)15-5-2-1-3-6-15/h4,7-9,12,15H,1-3,5-6,10-11,13-14H2,(H,23,24,26)
• InChIKey: YFOWTKPEEYTERA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.60
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-cyclohexyl-6-[(5-thiophen-2-ylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861807) is 2-cyclohexyl-6-[(5-thiophen-2-ylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-cyclohexyl-6-[(5-thiophen-2-ylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1ccc(-c3cccs3)s1)CC2.

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

The InChIKey is YFOWTKPEEYTERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c26-22-17-14-25(13-16-8-9-20(28-16)19-7-4-12-27-19)11-10-18(17)23-21(24-22)15-5-2-1-3-6-15/h4,7-9,12,15H,1-3,5-6,10-11,13-14H2,(H,23,24,26).

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

2-cyclohexyl-6-[(5-thiophen-2-ylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 411.60 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-6-[(5-thiophen-2-ylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).