methyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate

C18H16N2O2S — CID 1442564

IUPACmethyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C18H16N2O2S/c1-22-17(21)12-23-18-14-9-5-6-10-15(14)19-16(20-18)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyKFQPLDGBOHNNAC-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.49
Rot. Bonds5

About methyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate

methyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate (PubChem CID 1442564) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is methyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate
PubChem CID1442564
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Namemethyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C18H16N2O2S/c1-22-17(21)12-23-18-14-9-5-6-10-15(14)19-16(20-18)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyKFQPLDGBOHNNAC-UHFFFAOYSA-N
XLogP3.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate (CID 1442564) is methyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate is COC(=O)CSc1nc(Cc2ccccc2)nc2ccccc12.
What is the InChIKey of methyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate?
The InChIKey is KFQPLDGBOHNNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-22-17(21)12-23-18-14-9-5-6-10-15(14)19-16(20-18)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of methyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate?
methyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate has a molecular weight of 324.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzylquinazolin-4-yl)sulfanylacetate is sourced from PubChem (CID 1442564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).