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

C25H32N4O2S — CID 46807735

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

7-methyl-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46807735) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 7-methyl-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-methyl-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 46807735
• Molecular Formula: C25H32N4O2S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.22
• IUPAC Name: 7-methyl-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC1CCc2c(sc3nc(C(C)N4CCN(CCOc5ccccc5)CC4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C25H32N4O2S/c1-17-8-9-20-21(16-17)32-25-22(20)24(30)26-23(27-25)18(2)29-12-10-28(11-13-29)14-15-31-19-6-4-3-5-7-19/h3-7,17-18H,8-16H2,1-2H3,(H,26,27,30)
• InChIKey: YSDGATFKUYNADR-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-methyl-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46807735) is 7-methyl-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 7-methyl-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(C(C)N4CCN(CCOc5ccccc5)CC4)[nH]c(=O)c23)C1.

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

The InChIKey is YSDGATFKUYNADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-17-8-9-20-21(16-17)32-25-22(20)24(30)26-23(27-25)18(2)29-12-10-28(11-13-29)14-15-31-19-6-4-3-5-7-19/h3-7,17-18H,8-16H2,1-2H3,(H,26,27,30).

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

7-methyl-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 452.62 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-2-[1-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46807735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).