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

C22H19N3OS2 — CID 135942899

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

6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942899) has the molecular formula C22H19N3OS2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135942899
• Molecular Formula: C22H19N3OS2
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.10
• IUPAC Name: 6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2cccs2)nc2c1CN(Cc1ccc(-c3ccccc3)s1)CC2
• InChI: InChI=1S/C22H19N3OS2/c26-22-17-14-25(11-10-18(17)23-21(24-22)20-7-4-12-27-20)13-16-8-9-19(28-16)15-5-2-1-3-6-15/h1-9,12H,10-11,13-14H2,(H,23,24,26)
• InChIKey: BKXKKBJQVMREMK-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942899) is 6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cccs2)nc2c1CN(Cc1ccc(-c3ccccc3)s1)CC2.

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

The InChIKey is BKXKKBJQVMREMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS2/c26-22-17-14-25(11-10-18(17)23-21(24-22)20-7-4-12-27-20)13-16-8-9-19(28-16)15-5-2-1-3-6-15/h1-9,12H,10-11,13-14H2,(H,23,24,26).

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

6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 405.55 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).