[(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium

C12H15F2N2OS+ — CID 157437813

IUPAC[(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium
SMILES[NH3+][C@H]1CCc2sc(NC(=O)C3CC3(F)F)cc2C1
InChIInChI=1S/C12H14F2N2OS/c13-12(14)5-8(12)11(17)16-10-4-6-3-7(15)1-2-9(6)18-10/h4,7-8H,1-3,5,15H2,(H,16,17)/p+1/t7-,8?/m0/s1
InChIKeyBRHVEJJSYXZYBI-JAMMHHFISA-O
MW273.33 g/mol
LogP1.44
Rot. Bonds2

About [(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium

[(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium (PubChem CID 157437813) has the molecular formula C12H15F2N2OS+ and a molecular weight of 273.33 g/mol. Its IUPAC name is [(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium.

Molecular Properties

Compound Name[(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium
PubChem CID157437813
Molecular FormulaC12H15F2N2OS+
Molecular Weight273.33 g/mol
Exact Mass273.09
IUPAC Name[(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium
SMILES[NH3+][C@H]1CCc2sc(NC(=O)C3CC3(F)F)cc2C1
InChIInChI=1S/C12H14F2N2OS/c13-12(14)5-8(12)11(17)16-10-4-6-3-7(15)1-2-9(6)18-10/h4,7-8H,1-3,5,15H2,(H,16,17)/p+1/t7-,8?/m0/s1
InChIKeyBRHVEJJSYXZYBI-JAMMHHFISA-O
XLogP1.44
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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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
N-[3-(cyclobutylamino)sulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 146284483
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

Frequently Asked Questions

What is the IUPAC name of [(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium?
The IUPAC name of [(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium (CID 157437813) is [(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium.
What is the SMILES notation for [(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium?
The canonical SMILES for [(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium is [NH3+][C@H]1CCc2sc(NC(=O)C3CC3(F)F)cc2C1.
What is the InChIKey of [(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium?
The InChIKey is BRHVEJJSYXZYBI-JAMMHHFISA-O. The full InChI is InChI=1S/C12H14F2N2OS/c13-12(14)5-8(12)11(17)16-10-4-6-3-7(15)1-2-9(6)18-10/h4,7-8H,1-3,5,15H2,(H,16,17)/p+1/t7-,8?/m0/s1.
What are the key properties of [(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium?
[(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium has a molecular weight of 273.33 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]azanium is sourced from PubChem (CID 157437813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).