N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H19ClF3N3O3S — CID 2484951

About N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2484951) has the molecular formula C21H19ClF3N3O3S and a molecular weight of 485.92 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 2484951
• Molecular Formula: C21H19ClF3N3O3S
• Molecular Weight: 485.92 g/mol
• Exact Mass: 485.08
• IUPAC Name: N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: COC[C@@H](C)n1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2ccccc2c1=O
• InChI: InChI=1S/C21H19ClF3N3O3S/c1-12(10-31-2)28-19(30)13-6-3-4-9-16(13)26-20(28)32-11-17(29)27-18-14(21(23,24)25)7-5-8-15(18)22/h3-9,12H,10-11H2,1-2H3,(H,27,29)/t12-/m1/s1
• InChIKey: QLNKBXNMPOBPKM-GFCCVEGCSA-N
• XLogP: 5.01
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.92
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2484951) is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide is COC[C@@H](C)n1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nc2ccccc2c1=O.

What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide?

The InChIKey is QLNKBXNMPOBPKM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3S/c1-12(10-31-2)28-19(30)13-6-3-4-9-16(13)26-20(28)32-11-17(29)27-18-14(21(23,24)25)7-5-8-15(18)22/h3-9,12H,10-11H2,1-2H3,(H,27,29)/t12-/m1/s1.

What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide?

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 485.92 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-[(2R)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2484951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).