2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide

C26H24FN3O2S — CID 46860880

IUPAC2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C26H24FN3O2S/c1-17(2)20-7-3-5-9-22(20)28-24(31)16-33-26-29-23-10-6-4-8-21(23)25(32)30(26)15-18-11-13-19(27)14-12-18/h3-14,17H,15-16H2,1-2H3,(H,28,31)
InChIKeyONPXKRXWGVWXCY-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.44
Rot. Bonds7

About 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide

2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 46860880) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
PubChem CID46860880
Molecular FormulaC26H24FN3O2S
Molecular Weight461.56 g/mol
Exact Mass461.16
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C26H24FN3O2S/c1-17(2)20-7-3-5-9-22(20)28-24(31)16-33-26-29-23-10-6-4-8-21(23)25(32)30(26)15-18-11-13-19(27)14-12-18/h3-14,17H,15-16H2,1-2H3,(H,28,31)
InChIKeyONPXKRXWGVWXCY-UHFFFAOYSA-N
XLogP5.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2610706
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2086713
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2409632
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941
N-[4-(difluoromethoxy)phenyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2495677
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46786885
N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860855
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2084922
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
N-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713171
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 112781706

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide (CID 46860880) is 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide is CC(C)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is ONPXKRXWGVWXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-17(2)20-7-3-5-9-22(20)28-24(31)16-33-26-29-23-10-6-4-8-21(23)25(32)30(26)15-18-11-13-19(27)14-12-18/h3-14,17H,15-16H2,1-2H3,(H,28,31).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide?
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 461.56 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 46860880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).