2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate

C15H15F5NO3S- — CID 167654364

IUPAC2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate
SMILESC[C@H]1CCc2sc(NC(=O)C3CC3(F)F)cc2C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H15F2NOS.C2HF3O2/c1-7-2-3-10-8(4-7)5-11(18-10)16-12(17)9-6-13(9,14)15;3-2(4,5)1(6)7/h5,7,9H,2-4,6H2,1H3,(H,16,17);(H,6,7)/p-1/t7-,9?;/m0./s1
InChIKeyUPGDFYIDVBSNHQ-MCNHTDSKSA-M
MW384.35 g/mol
LogP2.77
Rot. Bonds2

About 2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate

2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate (PubChem CID 167654364) has the molecular formula C15H15F5NO3S- and a molecular weight of 384.35 g/mol. Its IUPAC name is 2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate
PubChem CID167654364
Molecular FormulaC15H15F5NO3S-
Molecular Weight384.35 g/mol
Exact Mass384.07
IUPAC Name2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate
SMILESC[C@H]1CCc2sc(NC(=O)C3CC3(F)F)cc2C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H15F2NOS.C2HF3O2/c1-7-2-3-10-8(4-7)5-11(18-10)16-12(17)9-6-13(9,14)15;3-2(4,5)1(6)7/h5,7,9H,2-4,6H2,1H3,(H,16,17);(H,6,7)/p-1/t7-,9?;/m0./s1
InChIKeyUPGDFYIDVBSNHQ-MCNHTDSKSA-M
XLogP2.77
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,5,6,7-Tetrahydrobenzo(b)thien-2-yl)acetamide
CID 580749
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
(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
[(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
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
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 2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 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) is 2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate is C[C@H]1CCc2sc(NC(=O)C3CC3(F)F)cc2C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is UPGDFYIDVBSNHQ-MCNHTDSKSA-M. The full InChI is InChI=1S/C13H15F2NOS.C2HF3O2/c1-7-2-3-10-8(4-7)5-11(18-10)16-12(17)9-6-13(9,14)15;3-2(4,5)1(6)7/h5,7,9H,2-4,6H2,1H3,(H,16,17);(H,6,7)/p-1/t7-,9?;/m0./s1.
What are the key properties of 2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate?
2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 384.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 167654364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).