2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide

C22H24FN3O2S — CID 42736265

IUPAC2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide
SMILESCCCCCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H24FN3O2S/c1-2-3-4-7-13-24-20(27)15-29-22-25-19-12-6-5-11-18(19)21(28)26(22)17-10-8-9-16(23)14-17/h5-6,8-12,14H,2-4,7,13,15H2,1H3,(H,24,27)
InChIKeyBHZRPMYYYDBHCH-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.31
Rot. Bonds9

About 2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide

2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide (PubChem CID 42736265) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide
PubChem CID42736265
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide
SMILESCCCCCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H24FN3O2S/c1-2-3-4-7-13-24-20(27)15-29-22-25-19-12-6-5-11-18(19)21(28)26(22)17-10-8-9-16(23)14-17/h5-6,8-12,14H,2-4,7,13,15H2,1H3,(H,24,27)
InChIKeyBHZRPMYYYDBHCH-UHFFFAOYSA-N
XLogP4.31
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.31
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-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736267
N-butyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2537093
N-butyl-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 33112396
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 9491417
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 7277003
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 42736247
N-butyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696019
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228
N-cyclopropyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5228195
2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2605057
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736270
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide?
The IUPAC name of 2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide (CID 42736265) is 2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide?
The canonical SMILES for 2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide is CCCCCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide?
The InChIKey is BHZRPMYYYDBHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-2-3-4-7-13-24-20(27)15-29-22-25-19-12-6-5-11-18(19)21(28)26(22)17-10-8-9-16(23)14-17/h5-6,8-12,14H,2-4,7,13,15H2,1H3,(H,24,27).
What are the key properties of 2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide?
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide has a molecular weight of 413.52 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide is sourced from PubChem (CID 42736265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).