methyl 2-quinazolin-4-ylsulfanylhexanoate

C15H18N2O2S — CID 115608238

IUPACmethyl 2-quinazolin-4-ylsulfanylhexanoate
SMILESCCCCC(Sc1ncnc2ccccc12)C(=O)OC
InChIInChI=1S/C15H18N2O2S/c1-3-4-9-13(15(18)19-2)20-14-11-7-5-6-8-12(11)16-10-17-14/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyBAGNOLIGHFFHMS-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.45
Rot. Bonds6

About methyl 2-quinazolin-4-ylsulfanylhexanoate

methyl 2-quinazolin-4-ylsulfanylhexanoate (PubChem CID 115608238) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl 2-quinazolin-4-ylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl 2-quinazolin-4-ylsulfanylhexanoate
PubChem CID115608238
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Namemethyl 2-quinazolin-4-ylsulfanylhexanoate
SMILESCCCCC(Sc1ncnc2ccccc12)C(=O)OC
InChIInChI=1S/C15H18N2O2S/c1-3-4-9-13(15(18)19-2)20-14-11-7-5-6-8-12(11)16-10-17-14/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyBAGNOLIGHFFHMS-UHFFFAOYSA-N
XLogP3.45
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-quinazolin-4-ylsulfanylhexanoate?
The IUPAC name of methyl 2-quinazolin-4-ylsulfanylhexanoate (CID 115608238) is methyl 2-quinazolin-4-ylsulfanylhexanoate.
What is the SMILES notation for methyl 2-quinazolin-4-ylsulfanylhexanoate?
The canonical SMILES for methyl 2-quinazolin-4-ylsulfanylhexanoate is CCCCC(Sc1ncnc2ccccc12)C(=O)OC.
What is the InChIKey of methyl 2-quinazolin-4-ylsulfanylhexanoate?
The InChIKey is BAGNOLIGHFFHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-4-9-13(15(18)19-2)20-14-11-7-5-6-8-12(11)16-10-17-14/h5-8,10,13H,3-4,9H2,1-2H3.
What are the key properties of methyl 2-quinazolin-4-ylsulfanylhexanoate?
methyl 2-quinazolin-4-ylsulfanylhexanoate has a molecular weight of 290.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-quinazolin-4-ylsulfanylhexanoate is sourced from PubChem (CID 115608238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).