3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate

C21H19N2O2S2- — CID 86641111

IUPAC3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate
SMILESO=C([O-])CCc1ccc2c(c1)C(Sc1ccccc1)CC(c1nccs1)N2
InChIInChI=1S/C21H20N2O2S2/c24-20(25)9-7-14-6-8-17-16(12-14)19(27-15-4-2-1-3-5-15)13-18(23-17)21-22-10-11-26-21/h1-6,8,10-12,18-19,23H,7,9,13H2,(H,24,25)/p-1
InChIKeyZJRVZYZVPAMDID-UHFFFAOYSA-M
MW395.53 g/mol
LogP4.22
Rot. Bonds6

About 3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate

3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate (PubChem CID 86641111) has the molecular formula C21H19N2O2S2- and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate.

Molecular Properties

Compound Name3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate
PubChem CID86641111
Molecular FormulaC21H19N2O2S2-
Molecular Weight395.53 g/mol
Exact Mass395.09
IUPAC Name3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate
SMILESO=C([O-])CCc1ccc2c(c1)C(Sc1ccccc1)CC(c1nccs1)N2
InChIInChI=1S/C21H20N2O2S2/c24-20(25)9-7-14-6-8-17-16(12-14)19(27-15-4-2-1-3-5-15)13-18(23-17)21-22-10-11-26-21/h1-6,8,10-12,18-19,23H,7,9,13H2,(H,24,25)/p-1
InChIKeyZJRVZYZVPAMDID-UHFFFAOYSA-M
XLogP4.22
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate?
The IUPAC name of 3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate (CID 86641111) is 3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate.
What is the SMILES notation for 3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate?
The canonical SMILES for 3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate is O=C([O-])CCc1ccc2c(c1)C(Sc1ccccc1)CC(c1nccs1)N2.
What is the InChIKey of 3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate?
The InChIKey is ZJRVZYZVPAMDID-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N2O2S2/c24-20(25)9-7-14-6-8-17-16(12-14)19(27-15-4-2-1-3-5-15)13-18(23-17)21-22-10-11-26-21/h1-6,8,10-12,18-19,23H,7,9,13H2,(H,24,25)/p-1.
What are the key properties of 3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate?
3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate has a molecular weight of 395.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-phenylsulfanyl-2-(1,3-thiazol-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]propanoate is sourced from PubChem (CID 86641111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).