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

C25H29ClN4O2S — CID 20930393

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

2-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 20930393) has the molecular formula C25H29ClN4O2S and a molecular weight of 485.05 g/mol. Its IUPAC name is 2-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 20930393
• Molecular Formula: C25H29ClN4O2S
• Molecular Weight: 485.05 g/mol
• Exact Mass: 484.17
• IUPAC Name: 2-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)CC1
• InChI: InChI=1S/C25H29ClN4O2S/c1-15-3-6-18-20(13-15)33-25-23(18)24(32)27-21(28-25)7-8-22(31)30-11-9-29(10-12-30)19-14-17(26)5-4-16(19)2/h4-5,14-15H,3,6-13H2,1-2H3,(H,27,28,32)
• InChIKey: AANDSCNTDYQECM-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.05
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 20930393) is 2-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)CC1.

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

The InChIKey is AANDSCNTDYQECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2S/c1-15-3-6-18-20(13-15)33-25-23(18)24(32)27-21(28-25)7-8-22(31)30-11-9-29(10-12-30)19-14-17(26)5-4-16(19)2/h4-5,14-15H,3,6-13H2,1-2H3,(H,27,28,32).

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

2-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 485.05 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 20930393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).