N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide

C25H22FN3OS — CID 3184944

IUPACN-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
SMILESCCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)NCc3ccccc3)c2c1
InChIInChI=1S/C25H22FN3OS/c1-2-17-8-13-22-21(14-17)25(29-24(28-22)19-9-11-20(26)12-10-19)31-16-23(30)27-15-18-6-4-3-5-7-18/h3-14H,2,15-16H2,1H3,(H,27,30)
InChIKeyYQUHCPUTHNDLCD-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.41
Rot. Bonds7

About N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide

N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide (PubChem CID 3184944) has the molecular formula C25H22FN3OS and a molecular weight of 431.54 g/mol. Its IUPAC name is N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
PubChem CID3184944
Molecular FormulaC25H22FN3OS
Molecular Weight431.54 g/mol
Exact Mass431.15
IUPAC NameN-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
SMILESCCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)NCc3ccccc3)c2c1
InChIInChI=1S/C25H22FN3OS/c1-2-17-8-13-22-21(14-17)25(29-24(28-22)19-9-11-20(26)12-10-19)31-16-23(30)27-15-18-6-4-3-5-7-18/h3-14H,2,15-16H2,1H3,(H,27,30)
InChIKeyYQUHCPUTHNDLCD-UHFFFAOYSA-N
XLogP5.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
CID 1459866
N-(4-chlorophenyl)-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide
CID 3166672
methyl 4-[[2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
CID 1136300
2-[2-(4-fluorophenyl)-6-methylquinazolin-4-yl]sulfanyl-N-propylacetamide
CID 3226769
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanyl-N-prop-2-enylacetamide
CID 3808223
N-[(4-fluorophenyl)methyl]-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylacetamide
CID 46679609
4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline
CID 3166693
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid
CID 1136287
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)quinazolin-4-yl]sulfanylacetamide
CID 43816558
2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanyl-N-phenylacetamide
CID 1459615
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 1129852
N-butyl-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide
CID 3226763

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide (CID 3184944) is N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide is CCc1ccc2nc(-c3ccc(F)cc3)nc(SCC(=O)NCc3ccccc3)c2c1.
What is the InChIKey of N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide?
The InChIKey is YQUHCPUTHNDLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3OS/c1-2-17-8-13-22-21(14-17)25(29-24(28-22)19-9-11-20(26)12-10-19)31-16-23(30)27-15-18-6-4-3-5-7-18/h3-14H,2,15-16H2,1H3,(H,27,30).
What are the key properties of N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide?
N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide has a molecular weight of 431.54 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetamide is sourced from PubChem (CID 3184944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).