1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone

C23H17FN2O2S — CID 1451416

IUPAC1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
SMILESO=C(CSc1nc(COc2ccccc2)nc2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C23H17FN2O2S/c24-17-12-10-16(11-13-17)21(27)15-29-23-19-8-4-5-9-20(19)25-22(26-23)14-28-18-6-2-1-3-7-18/h1-13H,14-15H2
InChIKeyVVSAJEOWGJBGPE-UHFFFAOYSA-N
MW404.47 g/mol
LogP5.32
Rot. Bonds7

About 1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone

1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone (PubChem CID 1451416) has the molecular formula C23H17FN2O2S and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
PubChem CID1451416
Molecular FormulaC23H17FN2O2S
Molecular Weight404.47 g/mol
Exact Mass404.10
IUPAC Name1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
SMILESO=C(CSc1nc(COc2ccccc2)nc2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C23H17FN2O2S/c24-17-12-10-16(11-13-17)21(27)15-29-23-19-8-4-5-9-20(19)25-22(26-23)14-28-18-6-2-1-3-7-18/h1-13H,14-15H2
InChIKeyVVSAJEOWGJBGPE-UHFFFAOYSA-N
XLogP5.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methoxyphenyl)-2-(2-propylquinazolin-4-yl)sulfanylethanone
CID 1442664
4-{[2-(4-Methoxyphenoxy)ethyl]sulfanyl}-2-methylquinazoline
CID 608986
4-methoxy-N''-[2-(2-propylquinazolin-4-yl)sulfanylacetyl]benzohydrazide
CID 1442627
N-(2,3-Dimethyl-phenyl)-2-(2-phenoxymethyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1451395
2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1451408
2-[(6-Methoxy-4-methylquinazolin-2-yl)sulfanyl]-1,2-diphenylethanone
CID 2931403
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(2-ethyl-quinazolin-4-ylsulfanyl)-ethanone
CID 3192187
2-(2-Phenoxymethyl-quinazolin-4-ylsulfanyl)-N-(2,4,6-trimethyl-phenyl)-acetamide
CID 3221516
N-butyl-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylacetamide
CID 3221517
2-[[2-(Phenoxymethyl)-4-quinazolinyl]thio]acetic acid methyl ester
CID 24746879
N,N-Diethyl-2-(2-phenoxymethyl-quinazolin-4-ylsulfanyl)-acetamide
CID 24746997
(2-Phenoxymethyl-quinazolin-4-ylsulfanyl)-acetic acid ethyl ester
CID 1451421

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone (CID 1451416) is 1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone is O=C(CSc1nc(COc2ccccc2)nc2ccccc12)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone?
The InChIKey is VVSAJEOWGJBGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O2S/c24-17-12-10-16(11-13-17)21(27)15-29-23-19-8-4-5-9-20(19)25-22(26-23)14-28-18-6-2-1-3-7-18/h1-13H,14-15H2.
What are the key properties of 1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone?
1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone has a molecular weight of 404.47 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone is sourced from PubChem (CID 1451416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).