methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate

C11H8Cl2N2O2S — CID 132587371

IUPACmethyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C11H8Cl2N2O2S/c1-17-9(16)4-18-11-7-2-6(12)3-8(13)10(7)14-5-15-11/h2-3,5H,4H2,1H3
InChIKeyRPFZECRGPSSJSI-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.20
Rot. Bonds3

About methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate

methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate (PubChem CID 132587371) has the molecular formula C11H8Cl2N2O2S and a molecular weight of 303.17 g/mol. Its IUPAC name is methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate
PubChem CID132587371
Molecular FormulaC11H8Cl2N2O2S
Molecular Weight303.17 g/mol
Exact Mass301.97
IUPAC Namemethyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C11H8Cl2N2O2S/c1-17-9(16)4-18-11-7-2-6(12)3-8(13)10(7)14-5-15-11/h2-3,5H,4H2,1H3
InChIKeyRPFZECRGPSSJSI-UHFFFAOYSA-N
XLogP3.20
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate (CID 132587371) is methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate is COC(=O)CSc1ncnc2c(Cl)cc(Cl)cc12.
What is the InChIKey of methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate?
The InChIKey is RPFZECRGPSSJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O2S/c1-17-9(16)4-18-11-7-2-6(12)3-8(13)10(7)14-5-15-11/h2-3,5H,4H2,1H3.
What are the key properties of methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate?
methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate has a molecular weight of 303.17 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6,8-dichloroquinazolin-4-yl)sulfanylacetate is sourced from PubChem (CID 132587371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).