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

C23H21N3OS2 — CID 135943258

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

6-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943258) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 6-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135943258
• Molecular Formula: C23H21N3OS2
• Molecular Weight: 419.58 g/mol
• Exact Mass: 419.11
• IUPAC Name: 6-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(-c2ccc(CN3CCc4nc(-c5cccs5)[nH]c(=O)c4C3)s2)cc1
• InChI: InChI=1S/C23H21N3OS2/c1-15-4-6-16(7-5-15)20-9-8-17(29-20)13-26-11-10-19-18(14-26)23(27)25-22(24-19)21-3-2-12-28-21/h2-9,12H,10-11,13-14H2,1H3,(H,24,25,27)
• InChIKey: PSEARNGYLYUJHZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943258) is 6-[[5-(4-methylphenyl)thiophen-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-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(-c2ccc(CN3CCc4nc(-c5cccs5)[nH]c(=O)c4C3)s2)cc1.

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

The InChIKey is PSEARNGYLYUJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c1-15-4-6-16(7-5-15)20-9-8-17(29-20)13-26-11-10-19-18(14-26)23(27)25-22(24-19)21-3-2-12-28-21/h2-9,12H,10-11,13-14H2,1H3,(H,24,25,27).

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

6-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 419.58 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).