methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate

C14H16N2O2S — CID 54940521

IUPACmethyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C14H16N2O2S/c1-18-13(17)6-7-19-14-11(9-15)8-10-4-2-3-5-12(10)16-14/h8H,2-7H2,1H3
InChIKeyDQWOFUOFERFQAA-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.49
Rot. Bonds4

About methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate

methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate (PubChem CID 54940521) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
PubChem CID54940521
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C14H16N2O2S/c1-18-13(17)6-7-19-14-11(9-15)8-10-4-2-3-5-12(10)16-14/h8H,2-7H2,1H3
InChIKeyDQWOFUOFERFQAA-UHFFFAOYSA-N
XLogP2.49
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate (CID 54940521) is methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate is COC(=O)CCSc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate?
The InChIKey is DQWOFUOFERFQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-18-13(17)6-7-19-14-11(9-15)8-10-4-2-3-5-12(10)16-14/h8H,2-7H2,1H3.
What are the key properties of methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate?
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate has a molecular weight of 276.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 54940521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).