N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

C13H18BrNOS — CID 114308036

IUPACN-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCC(C)(CBr)NC(=O)C1CCCc2sccc21
InChIInChI=1S/C13H18BrNOS/c1-13(2,8-14)15-12(16)10-4-3-5-11-9(10)6-7-17-11/h6-7,10H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyCFDTZBJKPZMBFU-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.46
Rot. Bonds3

About N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (PubChem CID 114308036) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
PubChem CID114308036
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCC(C)(CBr)NC(=O)C1CCCc2sccc21
InChIInChI=1S/C13H18BrNOS/c1-13(2,8-14)15-12(16)10-4-3-5-11-9(10)6-7-17-11/h6-7,10H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyCFDTZBJKPZMBFU-UHFFFAOYSA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.46
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-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114311694
N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 106143031
N-(2-amino-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 115305837
N-[1-(bromomethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114314119
N-[(2R)-1-aminopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104877059
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 83178226
2-amino-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 62844385
N-(1-hydroxy-4-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 103820504
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104956627
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 113476112
N-(5-propyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 115745995

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (CID 114308036) is N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is CC(C)(CBr)NC(=O)C1CCCc2sccc21.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The InChIKey is CFDTZBJKPZMBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-13(2,8-14)15-12(16)10-4-3-5-11-9(10)6-7-17-11/h6-7,10H,3-5,8H2,1-2H3,(H,15,16).
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide has a molecular weight of 316.26 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 114308036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).