N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H22FN3O2S — CID 33112396

IUPACN-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(F)c1
InChIInChI=1S/C21H22FN3O2S/c1-3-4-11-23-19(26)13-28-21-24-18-8-6-5-7-16(18)20(27)25(21)15-10-9-14(2)17(22)12-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,26)
InChIKeyIJUOJVXQGJPHHW-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.84
Rot. Bonds7

About N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 33112396) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID33112396
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(F)c1
InChIInChI=1S/C21H22FN3O2S/c1-3-4-11-23-19(26)13-28-21-24-18-8-6-5-7-16(18)20(27)25(21)15-10-9-14(2)17(22)12-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,26)
InChIKeyIJUOJVXQGJPHHW-UHFFFAOYSA-N
XLogP3.84
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2537093
N-butyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696019
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 9491417
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide
CID 42736265
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 17463835
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 55465106
N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 37283897
3-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 24589752
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2693493
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 7277003
ethyl 4-[[2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]piperidine-1-carboxylate
CID 33113574

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 33112396) is N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(F)c1.
What is the InChIKey of N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is IJUOJVXQGJPHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-3-4-11-23-19(26)13-28-21-24-18-8-6-5-7-16(18)20(27)25(21)15-10-9-14(2)17(22)12-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,26).
What are the key properties of N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 399.49 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 33112396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).