trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide

C15H17F3N2O2S — CID 166003683

IUPACtrans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1cc2c(s1)CC[C@H](NC(=O)C(F)(F)F)C2
InChIInChI=1S/C15H17F3N2O2S/c1-7-4-10(7)13(21)20-12-6-8-5-9(2-3-11(8)23-12)19-14(22)15(16,17)18/h6-7,9-10H,2-5H2,1H3,(H,19,22)(H,20,21)/t7-,9-,10-/m0/s1
InChIKeyKGRXNMUZDDFXPT-HGNGGELXSA-N
MW346.37 g/mol
LogP2.88
Rot. Bonds3

About trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide (PubChem CID 166003683) has the molecular formula C15H17F3N2O2S and a molecular weight of 346.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
PubChem CID166003683
Molecular FormulaC15H17F3N2O2S
Molecular Weight346.37 g/mol
Exact Mass346.10
IUPAC Nametrans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1cc2c(s1)CC[C@H](NC(=O)C(F)(F)F)C2
InChIInChI=1S/C15H17F3N2O2S/c1-7-4-10(7)13(21)20-12-6-8-5-9(2-3-11(8)23-12)19-14(22)15(16,17)18/h6-7,9-10H,2-5H2,1H3,(H,19,22)(H,20,21)/t7-,9-,10-/m0/s1
InChIKeyKGRXNMUZDDFXPT-HGNGGELXSA-N
XLogP2.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

2,2,2-trifluoro-N-(4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 87801550
2,2-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxamide
CID 146284517
N-[3-[1-[(2,2-difluorocyclopropyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 146284683
3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide
CID 155186376
(1R,2S)-2-fluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
CID 156696247
tert-butyl N-[(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamate
CID 156696263
tert-butyl N-[(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamate
CID 156696274
[(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate
CID 156696384
N-[5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 156696386
[(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate
CID 156696416
2,2-difluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
CID 156696488
N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 156696531

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide (CID 166003683) is trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide is C[C@H]1C[C@@H]1C(=O)Nc1cc2c(s1)CC[C@H](NC(=O)C(F)(F)F)C2.
What is the InChIKey of trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
The InChIKey is KGRXNMUZDDFXPT-HGNGGELXSA-N. The full InChI is InChI=1S/C15H17F3N2O2S/c1-7-4-10(7)13(21)20-12-6-8-5-9(2-3-11(8)23-12)19-14(22)15(16,17)18/h6-7,9-10H,2-5H2,1H3,(H,19,22)(H,20,21)/t7-,9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide has a molecular weight of 346.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methyl-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166003683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).