ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate

C23H25NO3S — CID 129232809

IUPACethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3cccc(OCC)c3)cc12
InChIInChI=1S/C23H25NO3S/c1-5-26-18-9-7-8-16(14-18)17-10-11-20-19(15-17)21(12-13-24-20)28-23(3,4)22(25)27-6-2/h7-15H,5-6H2,1-4H3
InChIKeyOLFGGTLDESLAII-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.73
Rot. Bonds7

About ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate

ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate (PubChem CID 129232809) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
PubChem CID129232809
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Nameethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3cccc(OCC)c3)cc12
InChIInChI=1S/C23H25NO3S/c1-5-26-18-9-7-8-16(14-18)17-10-11-20-19(15-17)21(12-13-24-20)28-23(3,4)22(25)27-6-2/h7-15H,5-6H2,1-4H3
InChIKeyOLFGGTLDESLAII-UHFFFAOYSA-N
XLogP5.73
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
The IUPAC name of ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate (CID 129232809) is ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3cccc(OCC)c3)cc12.
What is the InChIKey of ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
The InChIKey is OLFGGTLDESLAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-5-26-18-9-7-8-16(14-18)17-10-11-20-19(15-17)21(12-13-24-20)28-23(3,4)22(25)27-6-2/h7-15H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate has a molecular weight of 395.52 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 129232809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).