methyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate

C21H16N2O4S — CID 2609912

IUPACmethyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)o1
InChIInChI=1S/C21H16N2O4S/c1-26-20(25)18-12-11-15(27-18)13-28-21-22-17-10-6-5-9-16(17)19(24)23(21)14-7-3-2-4-8-14/h2-12H,13H2,1H3
InChIKeyGALUEGSXWCYSQD-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.06
Rot. Bonds5

About methyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2609912) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is methyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2609912
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Namemethyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)o1
InChIInChI=1S/C21H16N2O4S/c1-26-20(25)18-12-11-15(27-18)13-28-21-22-17-10-6-5-9-16(17)19(24)23(21)14-7-3-2-4-8-14/h2-12H,13H2,1H3
InChIKeyGALUEGSXWCYSQD-UHFFFAOYSA-N
XLogP4.06
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 2609912) is methyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)o1.
What is the InChIKey of methyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is GALUEGSXWCYSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-26-20(25)18-12-11-15(27-18)13-28-21-22-17-10-6-5-9-16(17)19(24)23(21)14-7-3-2-4-8-14/h2-12H,13H2,1H3.
What are the key properties of methyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2609912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).