3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile

C26H26F3N3O5S — CID 146676495

About 3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile

3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile (PubChem CID 146676495) has the molecular formula C26H26F3N3O5S and a molecular weight of 549.57 g/mol. Its IUPAC name is 3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile
• PubChem CID: 146676495
• Molecular Formula: C26H26F3N3O5S
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.15
• IUPAC Name: 3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile
• SMILES: COCCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1ccc(C#N)cc1S(C)(O)O
• InChI: InChI=1S/C26H26F3N3O5S/c1-37-12-11-31-24(19-10-9-16(15-30)13-22(19)38(2,35)36)23-20(7-4-8-21(23)33)32(25(31)34)18-6-3-5-17(14-18)26(27,28)29/h3,5-6,9-10,13-14,24,35-36H,4,7-8,11-12H2,1-2H3
• InChIKey: RIOOYLONKVVFEE-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile?

The IUPAC name of 3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile (CID 146676495) is 3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile.

What is the SMILES notation for 3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile?

The canonical SMILES for 3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile is COCCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1ccc(C#N)cc1S(C)(O)O.

What is the InChIKey of 3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile?

The InChIKey is RIOOYLONKVVFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5S/c1-37-12-11-31-24(19-10-9-16(15-30)13-22(19)38(2,35)36)23-20(7-4-8-21(23)33)32(25(31)34)18-6-3-5-17(14-18)26(27,28)29/h3,5-6,9-10,13-14,24,35-36H,4,7-8,11-12H2,1-2H3.

What are the key properties of 3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile?

3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile has a molecular weight of 549.57 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dihydroxy(methyl)-λ4-sulfanyl]-4-[3-(2-methoxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]benzonitrile is sourced from PubChem (CID 146676495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).