3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C27H26N4OS2 — CID 45227791

About 3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45227791) has the molecular formula C27H26N4OS2 and a molecular weight of 486.67 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 45227791
• Molecular Formula: C27H26N4OS2
• Molecular Weight: 486.67 g/mol
• Exact Mass: 486.15
• IUPAC Name: 3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CN(CCc1ccccn1)C1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1
• InChI: InChI=1S/C27H26N4OS2/c1-30(13-11-19-7-4-5-12-28-19)20-9-10-22-24(15-20)34-26-25(22)27(32)31(17-29-26)16-21-14-18-6-2-3-8-23(18)33-21/h2-8,12,14,17,20H,9-11,13,15-16H2,1H3
• InChIKey: YGSVZGVSUFRXNY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 51.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.67
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45227791) is 3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CN(CCc1ccccn1)C1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1.

What is the InChIKey of 3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is YGSVZGVSUFRXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS2/c1-30(13-11-19-7-4-5-12-28-19)20-9-10-22-24(15-20)34-26-25(22)27(32)31(17-29-26)16-21-14-18-6-2-3-8-23(18)33-21/h2-8,12,14,17,20H,9-11,13,15-16H2,1H3.

What are the key properties of 3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 486.67 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzothiophen-2-ylmethyl)-7-[methyl(2-pyridin-2-ylethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45227791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).