2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

C25H23F2N5O3S — CID 154932614

About 2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (PubChem CID 154932614) has the molecular formula C25H23F2N5O3S and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
• PubChem CID: 154932614
• Molecular Formula: C25H23F2N5O3S
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.15
• IUPAC Name: 2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
• SMILES: CCc1nc(OCCO)c2cc(N3C(=S)N(c4ccc(C#N)c(C(F)F)c4)C(=O)C3(C)C)ccc2n1
• InChI: InChI=1S/C25H23F2N5O3S/c1-4-20-29-19-8-7-16(12-18(19)22(30-20)35-10-9-33)32-24(36)31(23(34)25(32,2)3)15-6-5-14(13-28)17(11-15)21(26)27/h5-8,11-12,21,33H,4,9-10H2,1-3H3
• InChIKey: DRJYPNYPKSGAOK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The IUPAC name of 2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (CID 154932614) is 2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

What is the SMILES notation for 2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The canonical SMILES for 2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is CCc1nc(OCCO)c2cc(N3C(=S)N(c4ccc(C#N)c(C(F)F)c4)C(=O)C3(C)C)ccc2n1.

What is the InChIKey of 2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The InChIKey is DRJYPNYPKSGAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3S/c1-4-20-29-19-8-7-16(12-18(19)22(30-20)35-10-9-33)32-24(36)31(23(34)25(32,2)3)15-6-5-14(13-28)17(11-15)21(26)27/h5-8,11-12,21,33H,4,9-10H2,1-3H3.

What are the key properties of 2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile has a molecular weight of 511.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-4-[3-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 154932614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).