N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

C16H22BrNOS — CID 114314119

IUPACN-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)C1CCCc2sccc21
InChIInChI=1S/C16H22BrNOS/c17-11-16(8-2-1-3-9-16)18-15(19)13-5-4-6-14-12(13)7-10-20-14/h7,10,13H,1-6,8-9,11H2,(H,18,19)
InChIKeyNBQUMKMCBPQJNL-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.38
Rot. Bonds3

About N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (PubChem CID 114314119) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
PubChem CID114314119
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESO=C(NC1(CBr)CCCCC1)C1CCCc2sccc21
InChIInChI=1S/C16H22BrNOS/c17-11-16(8-2-1-3-9-16)18-15(19)13-5-4-6-14-12(13)7-10-20-14/h7,10,13H,1-6,8-9,11H2,(H,18,19)
InChIKeyNBQUMKMCBPQJNL-UHFFFAOYSA-N
XLogP4.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114308036
N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114311694
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
(2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 107821949
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104956627
N-[(2R)-1-aminopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104877059
N-[1-(aminomethyl)cyclopentyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 63753600
N-(2-amino-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 115305837
N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 83178226
N-[2-(hydroxymethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 103820511
N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 102873252
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid
CID 104681695

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (CID 114314119) is N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is O=C(NC1(CBr)CCCCC1)C1CCCc2sccc21.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The InChIKey is NBQUMKMCBPQJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c17-11-16(8-2-1-3-9-16)18-15(19)13-5-4-6-14-12(13)7-10-20-14/h7,10,13H,1-6,8-9,11H2,(H,18,19).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide has a molecular weight of 356.33 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 114314119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).