methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate

C17H13FN2O2S — CID 865077

IUPACmethyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12
InChIInChI=1S/C17H13FN2O2S/c1-22-15(21)10-23-17-13-9-12(18)7-8-14(13)19-16(20-17)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyPMNCDEVNRMCBHT-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.70
Rot. Bonds4

About methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate

methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate (PubChem CID 865077) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate
PubChem CID865077
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Namemethyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12
InChIInChI=1S/C17H13FN2O2S/c1-22-15(21)10-23-17-13-9-12(18)7-8-14(13)19-16(20-17)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyPMNCDEVNRMCBHT-UHFFFAOYSA-N
XLogP3.70
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate (CID 865077) is methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate is COC(=O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12.
What is the InChIKey of methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate?
The InChIKey is PMNCDEVNRMCBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c1-22-15(21)10-23-17-13-9-12(18)7-8-14(13)19-16(20-17)11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate?
methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate has a molecular weight of 328.37 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetate is sourced from PubChem (CID 865077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).