ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate

C14H16N2O2S — CID 3154877

IUPACethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C#N)c(SC)nc2c1CCCC2
InChIInChI=1S/C14H16N2O2S/c1-3-18-14(17)12-9-6-4-5-7-11(9)16-13(19-2)10(12)8-15/h3-7H2,1-2H3
InChIKeyLYVOXASRAVBDCH-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.73
Rot. Bonds3

About ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate

ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate (PubChem CID 3154877) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate
PubChem CID3154877
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Nameethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C#N)c(SC)nc2c1CCCC2
InChIInChI=1S/C14H16N2O2S/c1-3-18-14(17)12-9-6-4-5-7-11(9)16-13(19-2)10(12)8-15/h3-7H2,1-2H3
InChIKeyLYVOXASRAVBDCH-UHFFFAOYSA-N
XLogP2.73
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The IUPAC name of ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate (CID 3154877) is ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate is CCOC(=O)c1c(C#N)c(SC)nc2c1CCCC2.
What is the InChIKey of ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate?
The InChIKey is LYVOXASRAVBDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-18-14(17)12-9-6-4-5-7-11(9)16-13(19-2)10(12)8-15/h3-7H2,1-2H3.
What are the key properties of ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate?
ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate is sourced from PubChem (CID 3154877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).