6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H19N3OS2 — CID 135861829

About 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861829) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861829
• Molecular Formula: C21H19N3OS2
• Molecular Weight: 393.54 g/mol
• Exact Mass: 393.10
• IUPAC Name: 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1c(CN2CCc3nc(-c4cccs4)[nH]c(=O)c3C2)sc2ccccc12
• InChI: InChI=1S/C21H19N3OS2/c1-13-14-5-2-3-6-17(14)27-19(13)12-24-9-8-16-15(11-24)21(25)23-20(22-16)18-7-4-10-26-18/h2-7,10H,8-9,11-12H2,1H3,(H,22,23,25)
• InChIKey: PKFSWZKVFHJCHQ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.54
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861829) is 6-[(3-methyl-1-benzothiophen-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-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1c(CN2CCc3nc(-c4cccs4)[nH]c(=O)c3C2)sc2ccccc12.

What is the InChIKey of 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is PKFSWZKVFHJCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-13-14-5-2-3-6-17(14)27-19(13)12-24-9-8-16-15(11-24)21(25)23-20(22-16)18-7-4-10-26-18/h2-7,10H,8-9,11-12H2,1H3,(H,22,23,25).

What are the key properties of 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 393.54 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).