tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

C57H55F3N10O8S2 — CID 157309270

About tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 157309270) has the molecular formula C57H55F3N10O8S2 and a molecular weight of 1129.26 g/mol. Its IUPAC name is tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 157309270
• Molecular Formula: C57H55F3N10O8S2
• Molecular Weight: 1129.26 g/mol
• Exact Mass: 1128.36
• IUPAC Name: tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CCc1nc(OCCO)c2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)ccc2n1.CCc1nc(OCCOC(=O)OC(C)(C)C)c2cc(N3C(=S)N(c4ccc(C#N)c(C)c4)C(=O)C34CCC4)ccc2n1
• InChI: InChI=1S/C31H33N5O5S.C26H22F3N5O3S/c1-6-25-33-24-11-10-22(17-23(24)26(34-25)39-14-15-40-29(38)41-30(3,4)5)36-28(42)35(27(37)31(36)12-7-13-31)21-9-8-20(18-32)19(2)16-21;1-2-21-31-20-7-6-17(12-18(20)22(32-21)37-11-10-35)34-24(38)33(23(36)25(34)8-3-9-25)16-5-4-15(14-30)19(13-16)26(27,28)29/h8-11,16-17H,6-7,12-15H2,1-5H3;4-7,12-13,35H,2-3,8-11H2,1H3
• InChIKey: BCVPXPHGNYZGGQ-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 220.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.26
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 157309270) is tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is CCc1nc(OCCO)c2cc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)ccc2n1.CCc1nc(OCCOC(=O)OC(C)(C)C)c2cc(N3C(=S)N(c4ccc(C#N)c(C)c4)C(=O)C34CCC4)ccc2n1.

What is the InChIKey of tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is BCVPXPHGNYZGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5S.C26H22F3N5O3S/c1-6-25-33-24-11-10-22(17-23(24)26(34-25)39-14-15-40-29(38)41-30(3,4)5)36-28(42)35(27(37)31(36)12-7-13-31)21-9-8-20(18-32)19(2)16-21;1-2-21-31-20-7-6-17(12-18(20)22(32-21)37-11-10-35)34-24(38)33(23(36)25(34)8-3-9-25)16-5-4-15(14-30)19(13-16)26(27,28)29/h8-11,16-17H,6-7,12-15H2,1-5H3;4-7,12-13,35H,2-3,8-11H2,1H3.

What are the key properties of tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?

tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 1129.26 g/mol, XLogP of 10.28, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[7-(4-cyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-ethylquinazolin-4-yl]oxyethyl carbonate;4-[5-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 157309270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).