[(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate

C14H16F4N2O3S — CID 156696384

IUPAC[(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)cc2C1
InChIInChI=1S/C12H15FN2OS.C2HF3O2/c13-9-5-8(9)12(16)15-11-4-6-3-7(14)1-2-10(6)17-11;3-2(4,5)1(6)7/h4,7-9H,1-3,5,14H2,(H,15,16);(H,6,7)/t7-,8-,9-;/m0./s1
InChIKeyGYUYNAUVMHCLPG-YWUTZLAHSA-N
MW368.35 g/mol
LogP0.44
Rot. Bonds2

About [(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate

[(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 156696384) has the molecular formula C14H16F4N2O3S and a molecular weight of 368.35 g/mol. Its IUPAC name is [(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate
PubChem CID156696384
Molecular FormulaC14H16F4N2O3S
Molecular Weight368.35 g/mol
Exact Mass368.08
IUPAC Name[(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)cc2C1
InChIInChI=1S/C12H15FN2OS.C2HF3O2/c13-9-5-8(9)12(16)15-11-4-6-3-7(14)1-2-10(6)17-11;3-2(4,5)1(6)7/h4,7-9H,1-3,5,14H2,(H,15,16);(H,6,7)/t7-,8-,9-;/m0./s1
InChIKeyGYUYNAUVMHCLPG-YWUTZLAHSA-N
XLogP0.44
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

2,2-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxamide
CID 146284517
(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
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
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
2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate
CID 167654364
2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
CID 167654365
trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 175151503

Frequently Asked Questions

What is the IUPAC name of [(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate (CID 156696384) is [(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+][C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)cc2C1.
What is the InChIKey of [(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is GYUYNAUVMHCLPG-YWUTZLAHSA-N. The full InChI is InChI=1S/C12H15FN2OS.C2HF3O2/c13-9-5-8(9)12(16)15-11-4-6-3-7(14)1-2-10(6)17-11;3-2(4,5)1(6)7/h4,7-9H,1-3,5,14H2,(H,15,16);(H,6,7)/t7-,8-,9-;/m0./s1.
What are the key properties of [(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate?
[(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 368.35 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 156696384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).