2-[[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H25FN4O2S — CID 26620877

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

2-[[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 26620877) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 26620877
• Molecular Formula: C24H25FN4O2S
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.17
• IUPAC Name: 2-[[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=C(/C=C/c1cccc(F)c1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
• InChI: InChI=1S/C24H25FN4O2S/c25-17-5-3-4-16(14-17)8-9-21(30)29-12-10-28(11-13-29)15-20-26-23(31)22-18-6-1-2-7-19(18)32-24(22)27-20/h3-5,8-9,14H,1-2,6-7,10-13,15H2,(H,26,27,31)/b9-8+
• InChIKey: NFIKCHFPKBYIFA-CMDGGOBGSA-N
• XLogP: 3.36
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 26620877) is 2-[[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(/C=C/c1cccc(F)c1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.

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

The InChIKey is NFIKCHFPKBYIFA-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c25-17-5-3-4-16(14-17)8-9-21(30)29-12-10-28(11-13-29)15-20-26-23(31)22-18-6-1-2-7-19(18)32-24(22)27-20/h3-5,8-9,14H,1-2,6-7,10-13,15H2,(H,26,27,31)/b9-8+.

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

2-[[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 452.56 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 26620877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).