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

C15H22BrNOS — CID 114311694

IUPACN-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCC(C)CC(CBr)NC(=O)C1CCCc2sccc21
InChIInChI=1S/C15H22BrNOS/c1-10(2)8-11(9-16)17-15(18)13-4-3-5-14-12(13)6-7-19-14/h6-7,10-11,13H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyJHKPTROQHQRTCJ-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.09
Rot. Bonds5

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

N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (PubChem CID 114311694) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
PubChem CID114311694
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC NameN-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCC(C)CC(CBr)NC(=O)C1CCCc2sccc21
InChIInChI=1S/C15H22BrNOS/c1-10(2)8-11(9-16)17-15(18)13-4-3-5-14-12(13)6-7-19-14/h6-7,10-11,13H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyJHKPTROQHQRTCJ-UHFFFAOYSA-N
XLogP4.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-1-aminopropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104877059
N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 83178226
N-(1-hydroxy-4-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 103820504
N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114308036
(2S)-4-hydroxy-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 107821949
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid
CID 104681695
(2R)-4-methylsulfanyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)butanoic acid
CID 104906083
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
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
N-(1-bromobutan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 114307725
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104956627

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (CID 114311694) is N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is CC(C)CC(CBr)NC(=O)C1CCCc2sccc21.
What is the InChIKey of N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The InChIKey is JHKPTROQHQRTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-10(2)8-11(9-16)17-15(18)13-4-3-5-14-12(13)6-7-19-14/h6-7,10-11,13H,3-5,8-9H2,1-2H3,(H,17,18).
What are the key properties of N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide has a molecular weight of 344.32 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 114311694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).