(7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H30N4OS — CID 8586144

About (7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8586144) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is (7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 8586144
• Molecular Formula: C24H30N4OS
• Molecular Weight: 422.60 g/mol
• Exact Mass: 422.21
• IUPAC Name: (7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccccc1N1CCN([C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)CC1
• InChI: InChI=1S/C24H30N4OS/c1-15-8-9-18-20(14-15)30-24-21(18)23(29)25-22(26-24)17(3)27-10-12-28(13-11-27)19-7-5-4-6-16(19)2/h4-7,15,17H,8-14H2,1-3H3,(H,25,26,29)/t15-,17+/m1/s1
• InChIKey: DXISIZTUKNTHCC-WBVHZDCISA-N
• XLogP: 4.30
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.60
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8586144) is (7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccccc1N1CCN([C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)CC1.

What is the InChIKey of (7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is DXISIZTUKNTHCC-WBVHZDCISA-N. The full InChI is InChI=1S/C24H30N4OS/c1-15-8-9-18-20(14-15)30-24-21(18)23(29)25-22(26-24)17(3)27-10-12-28(13-11-27)19-7-5-4-6-16(19)2/h4-7,15,17H,8-14H2,1-3H3,(H,25,26,29)/t15-,17+/m1/s1.

What are the key properties of (7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 422.60 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-methyl-2-[(1S)-1-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8586144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).