S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate

C32H29ClN2O2S — CID 23822547

About S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate

S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate (PubChem CID 23822547) has the molecular formula C32H29ClN2O2S and a molecular weight of 541.12 g/mol. Its IUPAC name is S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate.

Molecular Properties

• Compound Name: S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate
• PubChem CID: 23822547
• Molecular Formula: C32H29ClN2O2S
• Molecular Weight: 541.12 g/mol
• Exact Mass: 540.16
• IUPAC Name: S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate
• SMILES: O=C(SCc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H29ClN2O2S/c33-25-14-12-23(13-15-25)31(37)38-21-27-34-29-26-11-5-4-10-24(26)20-32(17-6-7-18-32)28(29)30(36)35(27)19-16-22-8-2-1-3-9-22/h1-5,8-15H,6-7,16-21H2
• InChIKey: BFOQSVMVAFQNNG-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 51.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.12
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate?

The IUPAC name of S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate (CID 23822547) is S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate.

What is the SMILES notation for S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate?

The canonical SMILES for S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate is O=C(SCc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2)c1ccc(Cl)cc1.

What is the InChIKey of S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate?

The InChIKey is BFOQSVMVAFQNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2O2S/c33-25-14-12-23(13-15-25)31(37)38-21-27-34-29-26-11-5-4-10-24(26)20-32(17-6-7-18-32)28(29)30(36)35(27)19-16-22-8-2-1-3-9-22/h1-5,8-15H,6-7,16-21H2.

What are the key properties of S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate?

S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate has a molecular weight of 541.12 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate is sourced from PubChem (CID 23822547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).