[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C22H22F3N3O5S2 — CID 2106042

IUPAC[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESC[C@H]1CCc2c(sc(NC(=O)COC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)c2C#N)C1
InChIInChI=1S/C22H22F3N3O5S2/c1-13-5-6-16-17(11-26)21(34-18(16)9-13)28-19(29)12-33-20(30)7-8-27-35(31,32)15-4-2-3-14(10-15)22(23,24)25/h2-4,10,13,27H,5-9,12H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyVOMKEYGOTVHASI-ZDUSSCGKSA-N
MW529.56 g/mol
LogP3.61
Rot. Bonds8

About [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 2106042) has the molecular formula C22H22F3N3O5S2 and a molecular weight of 529.56 g/mol. Its IUPAC name is [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID2106042
Molecular FormulaC22H22F3N3O5S2
Molecular Weight529.56 g/mol
Exact Mass529.10
IUPAC Name[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESC[C@H]1CCc2c(sc(NC(=O)COC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)c2C#N)C1
InChIInChI=1S/C22H22F3N3O5S2/c1-13-5-6-16-17(11-26)21(34-18(16)9-13)28-19(29)12-33-20(30)7-8-27-35(31,32)15-4-2-3-14(10-15)22(23,24)25/h2-4,10,13,27H,5-9,12H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyVOMKEYGOTVHASI-ZDUSSCGKSA-N
XLogP3.61
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)benzamide
CID 2321006
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-oxopentanoate
CID 8613409
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7848117
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982992
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 3608004
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798921
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 4202101
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534975
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7864102
3-(benzylsulfamoyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4035348
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783742

Frequently Asked Questions

What is the IUPAC name of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 2106042) is [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is C[C@H]1CCc2c(sc(NC(=O)COC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)c2C#N)C1.
What is the InChIKey of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is VOMKEYGOTVHASI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22F3N3O5S2/c1-13-5-6-16-17(11-26)21(34-18(16)9-13)28-19(29)12-33-20(30)7-8-27-35(31,32)15-4-2-3-14(10-15)22(23,24)25/h2-4,10,13,27H,5-9,12H2,1H3,(H,28,29)/t13-/m0/s1.
What are the key properties of [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 529.56 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 2106042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).