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

C21H18N4OS — CID 135866908

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

7-(1-benzothiophen-2-ylmethyl)-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866908) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 7-(1-benzothiophen-2-ylmethyl)-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(1-benzothiophen-2-ylmethyl)-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 135866908
• Molecular Formula: C21H18N4OS
• Molecular Weight: 374.47 g/mol
• Exact Mass: 374.12
• IUPAC Name: 7-(1-benzothiophen-2-ylmethyl)-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2ccncc2)nc2c1CCN(Cc1cc3ccccc3s1)C2
• InChI: InChI=1S/C21H18N4OS/c26-21-17-7-10-25(12-16-11-15-3-1-2-4-19(15)27-16)13-18(17)23-20(24-21)14-5-8-22-9-6-14/h1-6,8-9,11H,7,10,12-13H2,(H,23,24,26)
• InChIKey: CSBGWNCETISLOB-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 61.88 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	374.47
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-(1-benzothiophen-2-ylmethyl)-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866908) is 7-(1-benzothiophen-2-ylmethyl)-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-(1-benzothiophen-2-ylmethyl)-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-(1-benzothiophen-2-ylmethyl)-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccncc2)nc2c1CCN(Cc1cc3ccccc3s1)C2.

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

The InChIKey is CSBGWNCETISLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c26-21-17-7-10-25(12-16-11-15-3-1-2-4-19(15)27-16)13-18(17)23-20(24-21)14-5-8-22-9-6-14/h1-6,8-9,11H,7,10,12-13H2,(H,23,24,26).

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

7-(1-benzothiophen-2-ylmethyl)-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 374.47 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzothiophen-2-ylmethyl)-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).