ethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate

C15H18N2O2S — CID 695284

IUPACethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(C)c2cc(C)c(C)cc2n1
InChIInChI=1S/C15H18N2O2S/c1-5-19-14(18)8-20-15-16-11(4)12-6-9(2)10(3)7-13(12)17-15/h6-7H,5,8H2,1-4H3
InChIKeyPFCHMZMEXCSSEF-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.21
Rot. Bonds4

About ethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate

ethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate (PubChem CID 695284) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is ethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate
PubChem CID695284
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Nameethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(C)c2cc(C)c(C)cc2n1
InChIInChI=1S/C15H18N2O2S/c1-5-19-14(18)8-20-15-16-11(4)12-6-9(2)10(3)7-13(12)17-15/h6-7H,5,8H2,1-4H3
InChIKeyPFCHMZMEXCSSEF-UHFFFAOYSA-N
XLogP3.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate (CID 695284) is ethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate is CCOC(=O)CSc1nc(C)c2cc(C)c(C)cc2n1.
What is the InChIKey of ethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate?
The InChIKey is PFCHMZMEXCSSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-5-19-14(18)8-20-15-16-11(4)12-6-9(2)10(3)7-13(12)17-15/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate?
ethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate has a molecular weight of 290.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,6,7-trimethylquinazolin-2-yl)sulfanylacetate is sourced from PubChem (CID 695284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).