2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide

C22H23F3N4O3S — CID 31390246

IUPAC2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CN(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C#N)C1
InChIInChI=1S/C22H23F3N4O3S/c1-13-3-8-16-17(10-26)21(33-18(16)9-13)28-20(31)12-29(2)11-19(30)27-14-4-6-15(7-5-14)32-22(23,24)25/h4-7,13H,3,8-9,11-12H2,1-2H3,(H,27,30)(H,28,31)/t13-/m0/s1
InChIKeyQCUIBMGZTSZGOC-ZDUSSCGKSA-N
MW480.51 g/mol
LogP4.15
Rot. Bonds7

About 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 31390246) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID31390246
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CN(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C#N)C1
InChIInChI=1S/C22H23F3N4O3S/c1-13-3-8-16-17(10-26)21(33-18(16)9-13)28-20(31)12-29(2)11-19(30)27-14-4-6-15(7-5-14)32-22(23,24)25/h4-7,13H,3,8-9,11-12H2,1-2H3,(H,27,30)(H,28,31)/t13-/m0/s1
InChIKeyQCUIBMGZTSZGOC-ZDUSSCGKSA-N
XLogP4.15
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide 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

2-[benzyl(methyl)amino]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 8901434
2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 9222178
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 9295830
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 9295838
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 9221416
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253537
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 9334344
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenoxy)acetamide
CID 2104954
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 9136603
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide
CID 2498643
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2127326
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-thiophen-2-ylacetamide
CID 28692888

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 31390246) is 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide is C[C@H]1CCc2c(sc(NC(=O)CN(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C#N)C1.
What is the InChIKey of 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is QCUIBMGZTSZGOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-13-3-8-16-17(10-26)21(33-18(16)9-13)28-20(31)12-29(2)11-19(30)27-14-4-6-15(7-5-14)32-22(23,24)25/h4-7,13H,3,8-9,11-12H2,1-2H3,(H,27,30)(H,28,31)/t13-/m0/s1.
What are the key properties of 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 480.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 31390246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).