N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide

C22H24FN3O2S — CID 8873760

IUPACN,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
SMILESCCN(CC)C(=O)CCCSc1nc2ccccc2c(=O)n1-c1ccccc1F
InChIInChI=1S/C22H24FN3O2S/c1-3-25(4-2)20(27)14-9-15-29-22-24-18-12-7-5-10-16(18)21(28)26(22)19-13-8-6-11-17(19)23/h5-8,10-13H,3-4,9,14-15H2,1-2H3
InChIKeyFOLVOYUVHFQCHQ-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.27
Rot. Bonds8

About N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide

N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide (PubChem CID 8873760) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
PubChem CID8873760
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC NameN,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
SMILESCCN(CC)C(=O)CCCSc1nc2ccccc2c(=O)n1-c1ccccc1F
InChIInChI=1S/C22H24FN3O2S/c1-3-25(4-2)20(27)14-9-15-29-22-24-18-12-7-5-10-16(18)21(28)26(22)19-13-8-6-11-17(19)23/h5-8,10-13H,3-4,9,14-15H2,1-2H3
InChIKeyFOLVOYUVHFQCHQ-UHFFFAOYSA-N
XLogP4.27
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7846354
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 3988661
3-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropane-1-sulfonamide
CID 56568154
N-ethyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696020
N-butyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696019
2-[[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N,N-dimethylacetamide
CID 9491359
N-(2,6-dimethylphenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532517
N-ethyl-2-[[2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetamide
CID 9491356
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
N-(2-fluorophenyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744056
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 3999757

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The IUPAC name of N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide (CID 8873760) is N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The canonical SMILES for N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide is CCN(CC)C(=O)CCCSc1nc2ccccc2c(=O)n1-c1ccccc1F.
What is the InChIKey of N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The InChIKey is FOLVOYUVHFQCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-3-25(4-2)20(27)14-9-15-29-22-24-18-12-7-5-10-16(18)21(28)26(22)19-13-8-6-11-17(19)23/h5-8,10-13H,3-4,9,14-15H2,1-2H3.
What are the key properties of N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide has a molecular weight of 413.52 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 8873760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).