2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate

C17H17F3N3O3S- — CID 9497148

IUPAC2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCC[C@H]1CCc2nc(SCC(=O)NCC(=O)[O-])c(C#N)c(C(F)(F)F)c2C1
InChIInChI=1S/C17H18F3N3O3S/c1-2-9-3-4-12-10(5-9)15(17(18,19)20)11(6-21)16(23-12)27-8-13(24)22-7-14(25)26/h9H,2-5,7-8H2,1H3,(H,22,24)(H,25,26)/p-1/t9-/m0/s1
InChIKeyPYLSCMCTGFQTFF-VIFPVBQESA-M
MW400.40 g/mol
LogP1.45
Rot. Bonds6

About 2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate

2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 9497148) has the molecular formula C17H17F3N3O3S- and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Name2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate
PubChem CID9497148
Molecular FormulaC17H17F3N3O3S-
Molecular Weight400.40 g/mol
Exact Mass400.09
IUPAC Name2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate
SMILESCC[C@H]1CCc2nc(SCC(=O)NCC(=O)[O-])c(C#N)c(C(F)(F)F)c2C1
InChIInChI=1S/C17H18F3N3O3S/c1-2-9-3-4-12-10(5-9)15(17(18,19)20)11(6-21)16(23-12)27-8-13(24)22-7-14(25)26/h9H,2-5,7-8H2,1H3,(H,22,24)(H,25,26)/p-1/t9-/m0/s1
InChIKeyPYLSCMCTGFQTFF-VIFPVBQESA-M
XLogP1.45
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of 2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate (CID 9497148) is 2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for 2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for 2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate is CC[C@H]1CCc2nc(SCC(=O)NCC(=O)[O-])c(C#N)c(C(F)(F)F)c2C1.
What is the InChIKey of 2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is PYLSCMCTGFQTFF-VIFPVBQESA-M. The full InChI is InChI=1S/C17H18F3N3O3S/c1-2-9-3-4-12-10(5-9)15(17(18,19)20)11(6-21)16(23-12)27-8-13(24)22-7-14(25)26/h9H,2-5,7-8H2,1H3,(H,22,24)(H,25,26)/p-1/t9-/m0/s1.
What are the key properties of 2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate?
2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 400.40 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 9497148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).