2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

C23H17FN4O2S — CID 135450606

IUPAC2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)nc2ccccc12
InChIInChI=1S/C23H17FN4O2S/c24-16-9-7-15(8-10-16)20-12-25-23(28(20)13-17-4-3-11-30-17)31-14-21-26-19-6-2-1-5-18(19)22(29)27-21/h1-12H,13-14H2,(H,26,27,29)
InChIKeyOXWMPKCQMXYBPV-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.86
Rot. Bonds6

About 2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135450606) has the molecular formula C23H17FN4O2S and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135450606
Molecular FormulaC23H17FN4O2S
Molecular Weight432.48 g/mol
Exact Mass432.11
IUPAC Name2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)nc2ccccc12
InChIInChI=1S/C23H17FN4O2S/c24-16-9-7-15(8-10-16)20-12-25-23(28(20)13-17-4-3-11-30-17)31-14-21-26-19-6-2-1-5-18(19)22(29)27-21/h1-12H,13-14H2,(H,26,27,29)
InChIKeyOXWMPKCQMXYBPV-UHFFFAOYSA-N
XLogP4.86
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135459349
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135477419
2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 3869225
2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile
CID 17440507
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 137292552
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
N-cyclopropyl-2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 17448875
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
N-[1-(4-fluorophenyl)ethyl]-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 46667510
3-(furan-2-ylmethyl)-2-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 24577196
5-(4-fluorophenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3,4-oxadiazol-2-one
CID 167749575
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135631912

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135450606) is 2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)nc2ccccc12.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is OXWMPKCQMXYBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2S/c24-16-9-7-15(8-10-16)20-12-25-23(28(20)13-17-4-3-11-30-17)31-14-21-26-19-6-2-1-5-18(19)22(29)27-21/h1-12H,13-14H2,(H,26,27,29).
What are the key properties of 2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 432.48 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135450606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).