N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C13H16BrNOS — CID 114313238

IUPACN-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(CBr)CNC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H16BrNOS/c1-9(7-14)8-15-13(16)12-6-10-4-2-3-5-11(10)17-12/h2-5,9,12H,6-8H2,1H3,(H,15,16)
InChIKeyKLSKIDYKOCVAEG-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.85
Rot. Bonds4

About N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 114313238) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID114313238
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC NameN-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(CBr)CNC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H16BrNOS/c1-9(7-14)8-15-13(16)12-6-10-4-2-3-5-11(10)17-12/h2-5,9,12H,6-8H2,1H3,(H,15,16)
InChIKeyKLSKIDYKOCVAEG-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.85
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-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
N-(2-bromo-3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 113274486
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114155388
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217188
N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214512
N-[(5-bromothiophen-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 113221726
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114758545
N-(3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309548
N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51311123

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 114313238) is N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is CC(CBr)CNC(=O)C1Cc2ccccc2S1.
What is the InChIKey of N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is KLSKIDYKOCVAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-9(7-14)8-15-13(16)12-6-10-4-2-3-5-11(10)17-12/h2-5,9,12H,6-8H2,1H3,(H,15,16).
What are the key properties of N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 314.25 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114313238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).