(E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C29H34N4OS — CID 42799539

About (E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 42799539) has the molecular formula C29H34N4OS and a molecular weight of 486.69 g/mol. Its IUPAC name is (E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 42799539
• Molecular Formula: C29H34N4OS
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.25
• IUPAC Name: (E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
• SMILES: O=C(/C=C/c1ccccc1)N1CCN(c2nc(C3CCCCC3)nc3sc4c(c23)CCCC4)CC1
• InChI: InChI=1S/C29H34N4OS/c34-25(16-15-21-9-3-1-4-10-21)32-17-19-33(20-18-32)28-26-23-13-7-8-14-24(23)35-29(26)31-27(30-28)22-11-5-2-6-12-22/h1,3-4,9-10,15-16,22H,2,5-8,11-14,17-20H2/b16-15+
• InChIKey: MCNJVWAMNBLKIC-FOCLMDBBSA-N
• XLogP: 5.98
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
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 (E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 42799539) is (E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(c2nc(C3CCCCC3)nc3sc4c(c23)CCCC4)CC1.

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

The InChIKey is MCNJVWAMNBLKIC-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H34N4OS/c34-25(16-15-21-9-3-1-4-10-21)32-17-19-33(20-18-32)28-26-23-13-7-8-14-24(23)35-29(26)31-27(30-28)22-11-5-2-6-12-22/h1,3-4,9-10,15-16,22H,2,5-8,11-14,17-20H2/b16-15+.

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

(E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 486.69 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 42799539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).