2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide

C21H22FN3O2S — CID 86997528

IUPAC2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide
SMILESCc1ccc2nc(SC(C(=O)Nc3ccccc3F)C(C)C)n(C)c(=O)c2c1
InChIInChI=1S/C21H22FN3O2S/c1-12(2)18(19(26)23-17-8-6-5-7-15(17)22)28-21-24-16-10-9-13(3)11-14(16)20(27)25(21)4/h5-12,18H,1-4H3,(H,23,26)
InChIKeyFZBVEAUZZUWDRE-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.14
Rot. Bonds5

About 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide

2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide (PubChem CID 86997528) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide
PubChem CID86997528
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide
SMILESCc1ccc2nc(SC(C(=O)Nc3ccccc3F)C(C)C)n(C)c(=O)c2c1
InChIInChI=1S/C21H22FN3O2S/c1-12(2)18(19(26)23-17-8-6-5-7-15(17)22)28-21-24-16-10-9-13(3)11-14(16)20(27)25(21)4/h5-12,18H,1-4H3,(H,23,26)
InChIKeyFZBVEAUZZUWDRE-UHFFFAOYSA-N
XLogP4.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chlorophenyl)-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 55752307
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-fluorophenyl)-2-phenylacetamide
CID 46484530
2-(3-ethyl-6-fluoro-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 166365948
(2R)-N-(2-fluorophenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427759
N-(2,6-difluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18091213
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 55752339
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylpropanamide
CID 86997524
N-(2-fluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23886561
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 46480341
N-(2,4-difluorophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014223
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-ethoxypropyl)propanamide
CID 55752703
2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55753334

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide?
The IUPAC name of 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide (CID 86997528) is 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide.
What is the SMILES notation for 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide?
The canonical SMILES for 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide is Cc1ccc2nc(SC(C(=O)Nc3ccccc3F)C(C)C)n(C)c(=O)c2c1.
What is the InChIKey of 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide?
The InChIKey is FZBVEAUZZUWDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-12(2)18(19(26)23-17-8-6-5-7-15(17)22)28-21-24-16-10-9-13(3)11-14(16)20(27)25(21)4/h5-12,18H,1-4H3,(H,23,26).
What are the key properties of 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide?
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide has a molecular weight of 399.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-fluorophenyl)-3-methylbutanamide is sourced from PubChem (CID 86997528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).