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

C24H31N4OS+ — CID 8586149

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

(7S)-7-methyl-2-[(1R)-1-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8586149) has the molecular formula C24H31N4OS+ and a molecular weight of 423.61 g/mol. Its IUPAC name is (7S)-7-methyl-2-[(1R)-1-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7S)-7-methyl-2-[(1R)-1-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 8586149
• Molecular Formula: C24H31N4OS+
• Molecular Weight: 423.61 g/mol
• Exact Mass: 423.22
• IUPAC Name: (7S)-7-methyl-2-[(1R)-1-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccccc1N1CC[NH+]([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)/p+1/t15-,17+/m0/s1
• InChIKey: DXISIZTUKNTHCC-DOTOQJQBSA-O
• XLogP: 2.88
• TPSA: 53.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.61
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (7S)-7-methyl-2-[(1R)-1-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8586149) is (7S)-7-methyl-2-[(1R)-1-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for (7S)-7-methyl-2-[(1R)-1-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccccc1N1CC[NH+]([C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)CC1.

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

The InChIKey is DXISIZTUKNTHCC-DOTOQJQBSA-O. 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)/p+1/t15-,17+/m0/s1.

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

(7S)-7-methyl-2-[(1R)-1-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 423.61 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-methyl-2-[(1R)-1-[4-(2-methylphenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8586149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).