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

C14H14F4N2O2S — CID 156696247

IUPACtrans-(1R,2S)-2-fluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc2c(s1)CC[C@H](NC(=O)C(F)(F)F)C2)[C@H]1C[C@@H]1F
InChIInChI=1S/C14H14F4N2O2S/c15-9-5-8(9)12(21)20-11-4-6-3-7(1-2-10(6)23-11)19-13(22)14(16,17)18/h4,7-9H,1-3,5H2,(H,19,22)(H,20,21)/t7-,8-,9-/m0/s1
InChIKeyMFVFLUBFNKKDFF-CIUDSAMLSA-N
MW350.34 g/mol
LogP2.58
Rot. Bonds3

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

trans-(1R,2S)-2-fluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide (PubChem CID 156696247) has the molecular formula C14H14F4N2O2S and a molecular weight of 350.34 g/mol. Its IUPAC name is trans-(1R,2S)-2-fluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-2-fluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
PubChem CID156696247
Molecular FormulaC14H14F4N2O2S
Molecular Weight350.34 g/mol
Exact Mass350.07
IUPAC Nametrans-(1R,2S)-2-fluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc2c(s1)CC[C@H](NC(=O)C(F)(F)F)C2)[C@H]1C[C@@H]1F
InChIInChI=1S/C14H14F4N2O2S/c15-9-5-8(9)12(21)20-11-4-6-3-7(1-2-10(6)23-11)19-13(22)14(16,17)18/h4,7-9H,1-3,5H2,(H,19,22)(H,20,21)/t7-,8-,9-/m0/s1
InChIKeyMFVFLUBFNKKDFF-CIUDSAMLSA-N
XLogP2.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
3-(cyanoamino)-N-[5-cyclohexyl-4-(trifluoromethyl)thiophen-2-yl]cyclobutane-1-carboxamide
CID 155186376
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]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride
CID 156696383
[(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]-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonyl chloride
CID 156696415
[(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-(1R,2S)-2-fluoro-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-(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) is trans-(1R,2S)-2-fluoro-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-(1R,2S)-2-fluoro-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-(1R,2S)-2-fluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide is O=C(Nc1cc2c(s1)CC[C@H](NC(=O)C(F)(F)F)C2)[C@H]1C[C@@H]1F.
What is the InChIKey of trans-(1R,2S)-2-fluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
The InChIKey is MFVFLUBFNKKDFF-CIUDSAMLSA-N. The full InChI is InChI=1S/C14H14F4N2O2S/c15-9-5-8(9)12(21)20-11-4-6-3-7(1-2-10(6)23-11)19-13(22)14(16,17)18/h4,7-9H,1-3,5H2,(H,19,22)(H,20,21)/t7-,8-,9-/m0/s1.
What are the key properties of trans-(1R,2S)-2-fluoro-N-[(5S)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
trans-(1R,2S)-2-fluoro-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 350.34 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-fluoro-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 156696247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).