2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C20H22F3N3O3S — CID 51648920

IUPAC2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N(C)Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H22F3N3O3S/c1-11(26(2)10-12-6-3-4-8-14(12)29-20(21,22)23)18(28)25-19-16(17(24)27)13-7-5-9-15(13)30-19/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H2,24,27)(H,25,28)/t11-/m0/s1
InChIKeyJIQKHRGTJDWJKX-NSHDSACASA-N
MW441.48 g/mol
LogP3.69
Rot. Bonds7

About 2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 51648920) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID51648920
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESC[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N(C)Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H22F3N3O3S/c1-11(26(2)10-12-6-3-4-8-14(12)29-20(21,22)23)18(28)25-19-16(17(24)27)13-7-5-9-15(13)30-19/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H2,24,27)(H,25,28)/t11-/m0/s1
InChIKeyJIQKHRGTJDWJKX-NSHDSACASA-N
XLogP3.69
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide 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-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 24507574
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17468438
2-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 55431901
2-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 55430704
2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248777
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
2-[[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9304295
2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24665025
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248778
2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248432
2-[2-(2-nitrophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4943749
2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219318

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 51648920) is 2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N(C)Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is JIQKHRGTJDWJKX-NSHDSACASA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-11(26(2)10-12-6-3-4-8-14(12)29-20(21,22)23)18(28)25-19-16(17(24)27)13-7-5-9-15(13)30-19/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H2,24,27)(H,25,28)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 51648920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).