2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C33H30F3N3O2S — CID 2721868

IUPAC2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H30F3N3O2S/c34-33(35,36)24-12-8-13-25(19-24)37-27(40)21-42-31-38-29-26-14-5-4-11-23(26)20-32(16-6-7-17-32)28(29)30(41)39(31)18-15-22-9-2-1-3-10-22/h1-5,8-14,19H,6-7,15-18,20-21H2,(H,37,40)
InChIKeyAURCATIRMIJODP-UHFFFAOYSA-N
MW589.68 g/mol
LogP7.27
Rot. Bonds7

About 2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2721868) has the molecular formula C33H30F3N3O2S and a molecular weight of 589.68 g/mol. Its IUPAC name is 2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2721868
Molecular FormulaC33H30F3N3O2S
Molecular Weight589.68 g/mol
Exact Mass589.20
IUPAC Name2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H30F3N3O2S/c34-33(35,36)24-12-8-13-25(19-24)37-27(40)21-42-31-38-29-26-14-5-4-11-23(26)20-32(16-6-7-17-32)28(29)30(41)39(31)18-15-22-9-2-1-3-10-22/h1-5,8-14,19H,6-7,15-18,20-21H2,(H,37,40)
InChIKeyAURCATIRMIJODP-UHFFFAOYSA-N
XLogP7.27
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
CID 3830589
N-benzyl-2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
CID 23612512
2-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(2-chlorophenyl)acetamide
CID 2068892
3-[4-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 46369761
S-[[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]methyl] 4-chlorobenzenecarbothioate
CID 23822547
3-(2-phenylethyl)-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 6180742
2-[4-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4096952
2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2432771
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile
CID 2967958
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1130205
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40949362

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2721868) is 2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AURCATIRMIJODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O2S/c34-33(35,36)24-12-8-13-25(19-24)37-27(40)21-42-31-38-29-26-14-5-4-11-23(26)20-32(16-6-7-17-32)28(29)30(41)39(31)18-15-22-9-2-1-3-10-22/h1-5,8-14,19H,6-7,15-18,20-21H2,(H,37,40).
What are the key properties of 2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 589.68 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(2-phenylethyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2721868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).