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

C32H29ClN2O2S — CID 23822547

IUPACS-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate
SMILESO=C(SCc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2)c1ccc(Cl)cc1
InChIInChI=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
InChIKeyBFOQSVMVAFQNNG-UHFFFAOYSA-N
MW541.12 g/mol
LogP7.25
Rot. Bonds6

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 NameS-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate
PubChem CID23822547
Molecular FormulaC32H29ClN2O2S
Molecular Weight541.12 g/mol
Exact Mass540.16
IUPAC NameS-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate
SMILESO=C(SCc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2)c1ccc(Cl)cc1
InChIInChI=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
InChIKeyBFOQSVMVAFQNNG-UHFFFAOYSA-N
XLogP7.25
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.12
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).