ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate

C18H21F3N2O2S — CID 2216847

IUPACethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nc2c(c(C(F)(F)F)c1C#N)C[C@H](C)CC2
InChIInChI=1S/C18H21F3N2O2S/c1-3-25-15(24)5-4-8-26-17-13(10-22)16(18(19,20)21)12-9-11(2)6-7-14(12)23-17/h11H,3-9H2,1-2H3/t11-/m1/s1
InChIKeyZAZMPEZUEMKGHN-LLVKDONJSA-N
MW386.44 g/mol
LogP4.53
Rot. Bonds6

About ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate

ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate (PubChem CID 2216847) has the molecular formula C18H21F3N2O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate
PubChem CID2216847
Molecular FormulaC18H21F3N2O2S
Molecular Weight386.44 g/mol
Exact Mass386.13
IUPAC Nameethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nc2c(c(C(F)(F)F)c1C#N)C[C@H](C)CC2
InChIInChI=1S/C18H21F3N2O2S/c1-3-25-15(24)5-4-8-26-17-13(10-22)16(18(19,20)21)12-9-11(2)6-7-14(12)23-17/h11H,3-9H2,1-2H3/t11-/m1/s1
InChIKeyZAZMPEZUEMKGHN-LLVKDONJSA-N
XLogP4.53
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetic acid
CID 11838540
(6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40900799
2-[[2-[[(6S)-3-cyano-6-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]amino]acetate
CID 9497148
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
CID 4737313
2-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005510
3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 23861457
(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40900386
3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 23917358
N-(3-cyanophenyl)-2-[[3-cyano-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]sulfanyl]acetamide
CID 1005572
ethyl 2-[2-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate
CID 23889359
N-(5-chloro-2,4-dimethoxyphenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
CID 23917268
ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 56691280

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate (CID 2216847) is ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate is CCOC(=O)CCCSc1nc2c(c(C(F)(F)F)c1C#N)C[C@H](C)CC2.
What is the InChIKey of ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate?
The InChIKey is ZAZMPEZUEMKGHN-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21F3N2O2S/c1-3-25-15(24)5-4-8-26-17-13(10-22)16(18(19,20)21)12-9-11(2)6-7-14(12)23-17/h11H,3-9H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate?
ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate has a molecular weight of 386.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(6R)-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 2216847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).