N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide

C12H14F2N2OS — CID 156696417

IUPACN-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESN[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)/t7-,8?/m0/s1
InChIKeyBRHVEJJSYXZYBI-JAMMHHFISA-N
MW272.32 g/mol
LogP2.16
Rot. Bonds2

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

N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 156696417) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID156696417
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC NameN-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESN[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)/t7-,8?/m0/s1
InChIKeyBRHVEJJSYXZYBI-JAMMHHFISA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide 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 N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 156696417) is N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide is N[C@H]1CCc2sc(NC(=O)C3CC3(F)F)cc2C1.
What is the InChIKey of N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is BRHVEJJSYXZYBI-JAMMHHFISA-N. 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)/t7-,8?/m0/s1.
What are the key properties of N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 272.32 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 156696417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).