2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

C23H22N4O2S — CID 135459349

IUPAC2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2ncc(-c3ccccc3)n2CC2CCCO2)nc2ccccc12
InChIInChI=1S/C23H22N4O2S/c28-22-18-10-4-5-11-19(18)25-21(26-22)15-30-23-24-13-20(16-7-2-1-3-8-16)27(23)14-17-9-6-12-29-17/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2,(H,25,26,28)
InChIKeyIAECRGNKTPKKPY-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.26
Rot. Bonds6

About 2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135459349) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135459349
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2ncc(-c3ccccc3)n2CC2CCCO2)nc2ccccc12
InChIInChI=1S/C23H22N4O2S/c28-22-18-10-4-5-11-19(18)25-21(26-22)15-30-23-24-13-20(16-7-2-1-3-8-16)27(23)14-17-9-6-12-29-17/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2,(H,25,26,28)
InChIKeyIAECRGNKTPKKPY-UHFFFAOYSA-N
XLogP4.26
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135459349) is 2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2ncc(-c3ccccc3)n2CC2CCCO2)nc2ccccc12.
What is the InChIKey of 2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is IAECRGNKTPKKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c28-22-18-10-4-5-11-19(18)25-21(26-22)15-30-23-24-13-20(16-7-2-1-3-8-16)27(23)14-17-9-6-12-29-17/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2,(H,25,26,28).
What are the key properties of 2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 418.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135459349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).