[4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone

C34H34N4OS — CID 42797963

About [4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone

[4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone (PubChem CID 42797963) has the molecular formula C34H34N4OS and a molecular weight of 546.74 g/mol. Its IUPAC name is [4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

• Compound Name: [4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
• PubChem CID: 42797963
• Molecular Formula: C34H34N4OS
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.25
• IUPAC Name: [4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
• SMILES: CC1CCc2c(sc3nc(CCc4ccccc4)nc(N4CCN(C(=O)c5ccc6ccccc6c5)CC4)c23)C1
• InChI: InChI=1S/C34H34N4OS/c1-23-11-15-28-29(21-23)40-33-31(28)32(35-30(36-33)16-12-24-7-3-2-4-8-24)37-17-19-38(20-18-37)34(39)27-14-13-25-9-5-6-10-26(25)22-27/h2-10,13-14,22-23H,11-12,15-21H2,1H3
• InChIKey: MWMCUXNGCFBLEW-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone?

The IUPAC name of [4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone (CID 42797963) is [4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone.

What is the SMILES notation for [4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone?

The canonical SMILES for [4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone is CC1CCc2c(sc3nc(CCc4ccccc4)nc(N4CCN(C(=O)c5ccc6ccccc6c5)CC4)c23)C1.

What is the InChIKey of [4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone?

The InChIKey is MWMCUXNGCFBLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4OS/c1-23-11-15-28-29(21-23)40-33-31(28)32(35-30(36-33)16-12-24-7-3-2-4-8-24)37-17-19-38(20-18-37)34(39)27-14-13-25-9-5-6-10-26(25)22-27/h2-10,13-14,22-23H,11-12,15-21H2,1H3.

What are the key properties of [4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone?

[4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 546.74 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-methyl-2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 42797963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).