(4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide

C24H21F3N4O5S — CID 123504747

About (4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide

(4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide (PubChem CID 123504747) has the molecular formula C24H21F3N4O5S and a molecular weight of 534.52 g/mol. Its IUPAC name is (4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
• PubChem CID: 123504747
• Molecular Formula: C24H21F3N4O5S
• Molecular Weight: 534.52 g/mol
• Exact Mass: 534.12
• IUPAC Name: (4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
• SMILES: CS(O)(O)c1cc(C#N)ccc1[C@@H]1C2=C(CCCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C(N)=O
• InChI: InChI=1S/C24H21F3N4O5S/c1-37(35,36)19-10-13(12-28)8-9-16(19)21-20-17(6-3-7-18(20)32)30(23(34)31(21)22(29)33)15-5-2-4-14(11-15)24(25,26)27/h2,4-5,8-11,21,35-36H,3,6-7H2,1H3,(H2,29,33)/t21-/m1/s1
• InChIKey: WKXGHAOWDPHYFK-OAQYLSRUSA-N
• XLogP: 5.39
• TPSA: 147.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide?

The IUPAC name of (4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide (CID 123504747) is (4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide.

What is the SMILES notation for (4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide?

The canonical SMILES for (4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide is CS(O)(O)c1cc(C#N)ccc1[C@@H]1C2=C(CCCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C(N)=O.

What is the InChIKey of (4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide?

The InChIKey is WKXGHAOWDPHYFK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21F3N4O5S/c1-37(35,36)19-10-13(12-28)8-9-16(19)21-20-17(6-3-7-18(20)32)30(23(34)31(21)22(29)33)15-5-2-4-14(11-15)24(25,26)27/h2,4-5,8-11,21,35-36H,3,6-7H2,1H3,(H2,29,33)/t21-/m1/s1.

What are the key properties of (4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide?

(4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide has a molecular weight of 534.52 g/mol, XLogP of 5.39, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-cyano-2-[dihydroxy(methyl)-λ4-sulfanyl]phenyl]-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide is sourced from PubChem (CID 123504747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).