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

C22H23NO3S — CID 129232439

IUPACethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3ccccc3OC)cc12
InChIInChI=1S/C22H23NO3S/c1-5-26-21(24)22(2,3)27-20-12-13-23-18-11-10-15(14-17(18)20)16-8-6-7-9-19(16)25-4/h6-14H,5H2,1-4H3
InChIKeyDCOKXDPIQQLICJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.34
Rot. Bonds6

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

ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate (PubChem CID 129232439) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
PubChem CID129232439
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Nameethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3ccccc3OC)cc12
InChIInChI=1S/C22H23NO3S/c1-5-26-21(24)22(2,3)27-20-12-13-23-18-11-10-15(14-17(18)20)16-8-6-7-9-19(16)25-4/h6-14H,5H2,1-4H3
InChIKeyDCOKXDPIQQLICJ-UHFFFAOYSA-N
XLogP5.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
The IUPAC name of ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate (CID 129232439) is ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1ccnc2ccc(-c3ccccc3OC)cc12.
What is the InChIKey of ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
The InChIKey is DCOKXDPIQQLICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-5-26-21(24)22(2,3)27-20-12-13-23-18-11-10-15(14-17(18)20)16-8-6-7-9-19(16)25-4/h6-14H,5H2,1-4H3.
What are the key properties of ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate?
ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate has a molecular weight of 381.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 129232439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).