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

C12H15FN2OS — CID 156696385

IUPACtrans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESN[C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)cc2C1
InChIInChI=1S/C12H15FN2OS/c13-9-5-8(9)12(16)15-11-4-6-3-7(14)1-2-10(6)17-11/h4,7-9H,1-3,5,14H2,(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyDCFIABVOWJHVED-CIUDSAMLSA-N
MW254.33 g/mol
LogP1.86
Rot. Bonds2

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

trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 156696385) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID156696385
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Nametrans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESN[C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)cc2C1
InChIInChI=1S/C12H15FN2OS/c13-9-5-8(9)12(16)15-11-4-6-3-7(14)1-2-10(6)17-11/h4,7-9H,1-3,5,14H2,(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyDCFIABVOWJHVED-CIUDSAMLSA-N
XLogP1.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-fluoro-N-[3-[1-[(3-methylcyclobutyl)methylamino]ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
CID 146284664
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
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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 156696385) is trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is N[C@H]1CCc2sc(NC(=O)[C@H]3C[C@@H]3F)cc2C1.
What is the InChIKey of trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is DCFIABVOWJHVED-CIUDSAMLSA-N. The full InChI is InChI=1S/C12H15FN2OS/c13-9-5-8(9)12(16)15-11-4-6-3-7(14)1-2-10(6)17-11/h4,7-9H,1-3,5,14H2,(H,15,16)/t7-,8-,9-/m0/s1.
What are the key properties of trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide?
trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[(5S)-5-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 156696385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).