2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile

C29H26F3N5O3S — CID 152912683

About 2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile

2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile (PubChem CID 152912683) has the molecular formula C29H26F3N5O3S and a molecular weight of 581.62 g/mol. Its IUPAC name is 2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile
• PubChem CID: 152912683
• Molecular Formula: C29H26F3N5O3S
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.17
• IUPAC Name: 2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile
• SMILES: C/C=C/C(F)(F)c1cc(N2C(=O)C3(CCC3)N(c3cc(F)c4nc(CC)nc(OCCO)c4c3)C2=S)ccc1C#N
• InChI: InChI=1S/C29H26F3N5O3S/c1-3-8-29(31,32)21-14-18(7-6-17(21)16-33)36-26(39)28(9-5-10-28)37(27(36)41)19-13-20-24(22(30)15-19)34-23(4-2)35-25(20)40-12-11-38/h3,6-8,13-15,38H,4-5,9-12H2,1-2H3/b8-3+
• InChIKey: UHNASQQINNPPNJ-FPYGCLRLSA-N
• XLogP: 5.30
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile?

The IUPAC name of 2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile (CID 152912683) is 2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile.

What is the SMILES notation for 2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile?

The canonical SMILES for 2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile is C/C=C/C(F)(F)c1cc(N2C(=O)C3(CCC3)N(c3cc(F)c4nc(CC)nc(OCCO)c4c3)C2=S)ccc1C#N.

What is the InChIKey of 2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile?

The InChIKey is UHNASQQINNPPNJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C29H26F3N5O3S/c1-3-8-29(31,32)21-14-18(7-6-17(21)16-33)36-26(39)28(9-5-10-28)37(27(36)41)19-13-20-24(22(30)15-19)34-23(4-2)35-25(20)40-12-11-38/h3,6-8,13-15,38H,4-5,9-12H2,1-2H3/b8-3+.

What are the key properties of 2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile?

2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile has a molecular weight of 581.62 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1,1-difluorobut-2-enyl]-4-[5-[2-ethyl-8-fluoro-4-(2-hydroxyethoxy)quinazolin-6-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile is sourced from PubChem (CID 152912683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).