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

C17H14N2O2S — CID 865071

IUPACmethyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C17H14N2O2S/c1-21-15(20)11-22-17-13-9-5-6-10-14(13)18-16(19-17)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyICTBRAWGEXCUJI-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.56
Rot. Bonds4

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

methyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate (PubChem CID 865071) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate
PubChem CID865071
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Namemethyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C17H14N2O2S/c1-21-15(20)11-22-17-13-9-5-6-10-14(13)18-16(19-17)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyICTBRAWGEXCUJI-UHFFFAOYSA-N
XLogP3.56
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate (CID 865071) is methyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate is COC(=O)CSc1nc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of methyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate?
The InChIKey is ICTBRAWGEXCUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-21-15(20)11-22-17-13-9-5-6-10-14(13)18-16(19-17)12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of methyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate?
methyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate has a molecular weight of 310.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phenylquinazolin-4-yl)sulfanylacetate is sourced from PubChem (CID 865071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).