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

C24H28N4O3S — CID 27007260

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

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 27007260) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 27007260
• Molecular Formula: C24H28N4O3S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.19
• IUPAC Name: 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccccc1N1CCN(C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CC1
• InChI: InChI=1S/C24H28N4O3S/c1-31-19-8-4-3-7-18(19)26-12-14-27(15-13-26)21(29)10-11-28-16-25-23-22(24(28)30)17-6-2-5-9-20(17)32-23/h3-4,7-8,16H,2,5-6,9-15H2,1H3
• InChIKey: ULTJXFCNTXRHBO-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 27007260) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccccc1N1CCN(C(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CC1.

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

The InChIKey is ULTJXFCNTXRHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-31-19-8-4-3-7-18(19)26-12-14-27(15-13-26)21(29)10-11-28-16-25-23-22(24(28)30)17-6-2-5-9-20(17)32-23/h3-4,7-8,16H,2,5-6,9-15H2,1H3.

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

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 452.58 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27007260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).