N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C14H20BrNOS — CID 115364958

IUPACN-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(CBr)CNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H20BrNOS/c1-14(2,8-15)9-16-13(17)12-7-10-5-3-4-6-11(10)18-12/h7H,3-6,8-9H2,1-2H3,(H,16,17)
InChIKeyOWJGBULUQFDSFU-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.78
Rot. Bonds4

About N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 115364958) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID115364958
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(CBr)CNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H20BrNOS/c1-14(2,8-15)9-16-13(17)12-7-10-5-3-4-6-11(10)18-12/h7H,3-6,8-9H2,1-2H3,(H,16,17)
InChIKeyOWJGBULUQFDSFU-UHFFFAOYSA-N
XLogP3.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.78
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-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophene-2-carboxamide
CID 155770296
3-hydroxy-3-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
CID 66003512
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 103840208
N-(2-hydroxy-2-methylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 103713134
N-(2-bromo-4,4-dimethylpentyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 107156476
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
N-[[1-(bromomethyl)cyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115456439
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
N-(2-oxopropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 64997058
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 111458582
N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 17249265
N-(2-bromoprop-2-enyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 47439040

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 115364958) is N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(C)(CBr)CNC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is OWJGBULUQFDSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-14(2,8-15)9-16-13(17)12-7-10-5-3-4-6-11(10)18-12/h7H,3-6,8-9H2,1-2H3,(H,16,17).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 330.29 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 115364958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).