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

C13H15F2NOS — CID 167654365

IUPAC2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
SMILESC[C@H]1CCc2sc(NC(=O)C3CC3(F)F)cc2C1
InChIInChI=1S/C13H15F2NOS/c1-7-2-3-10-8(4-7)5-11(18-10)16-12(17)9-6-13(9,14)15/h5,7,9H,2-4,6H2,1H3,(H,16,17)/t7-,9?/m0/s1
InChIKeyRASJGPVRULOXBW-JAVCKPHESA-N
MW271.33 g/mol
LogP3.47
Rot. Bonds2

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

2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide (PubChem CID 167654365) has the molecular formula C13H15F2NOS and a molecular weight of 271.33 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.

Molecular Properties

Compound Name2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
PubChem CID167654365
Molecular FormulaC13H15F2NOS
Molecular Weight271.33 g/mol
Exact Mass271.08
IUPAC Name2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide
SMILESC[C@H]1CCc2sc(NC(=O)C3CC3(F)F)cc2C1
InChIInChI=1S/C13H15F2NOS/c1-7-2-3-10-8(4-7)5-11(18-10)16-12(17)9-6-13(9,14)15/h5,7,9H,2-4,6H2,1H3,(H,16,17)/t7-,9?/m0/s1
InChIKeyRASJGPVRULOXBW-JAVCKPHESA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

N-(5-Phenyl-2-thienyl)acetamide
CID 26880
N-(4,5,6,7-Tetrahydrobenzo(b)thien-2-yl)acetamide
CID 580749
2,2,2-trifluoro-N-{5-[2-(trifluoromethyl)phenyl]-2-thienyl}acetamide
CID 5057162
N-(Benzo[b]thiophen-2-yl)acetamide
CID 12290658
N-(1-benzothiophen-2-yl)-2,2,2-trifluoroacetamide
CID 15739780
N-[5-(4-fluorophenyl)thiophen-2-yl]acetamide
CID 67649892
6,6-difluoro-N-(4-phenylthiophen-2-yl)hex-5-enamide
CID 69917054
2,2,2-trifluoro-N-(4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 87801550
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,2,2-trifluoroacetamide
CID 91338575
N-[3-(3-fluorocyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 146284077
N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 146284488
2,2-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxamide
CID 146284517

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?
The IUPAC name of 2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide (CID 167654365) is 2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide.
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?
The canonical SMILES for 2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide is C[C@H]1CCc2sc(NC(=O)C3CC3(F)F)cc2C1.
What is the InChIKey of 2,2-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide?
The InChIKey is RASJGPVRULOXBW-JAVCKPHESA-N. The full InChI is InChI=1S/C13H15F2NOS/c1-7-2-3-10-8(4-7)5-11(18-10)16-12(17)9-6-13(9,14)15/h5,7,9H,2-4,6H2,1H3,(H,16,17)/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-difluoro-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropane-1-carboxamide has a molecular weight of 271.33 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 167654365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).