N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

C15H22ClNOS — CID 106143031

IUPACN-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCC(C)(CCCl)CNC(=O)C1CCCc2sccc21
InChIInChI=1S/C15H22ClNOS/c1-15(2,7-8-16)10-17-14(18)12-4-3-5-13-11(12)6-9-19-13/h6,9,12H,3-5,7-8,10H2,1-2H3,(H,17,18)
InChIKeyZDOYTYXKJRCWBE-UHFFFAOYSA-N
MW299.87 g/mol
LogP3.94
Rot. Bonds5

About N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (PubChem CID 106143031) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
PubChem CID106143031
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCC(C)(CCCl)CNC(=O)C1CCCc2sccc21
InChIInChI=1S/C15H22ClNOS/c1-15(2,7-8-16)10-17-14(18)12-4-3-5-13-11(12)6-9-19-13/h6,9,12H,3-5,7-8,10H2,1-2H3,(H,17,18)
InChIKeyZDOYTYXKJRCWBE-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 53.94
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-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-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114308036
N-[(2-chlorocyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114303134
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
4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
CID 105106892
2-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonylamino)pentanoic acid
CID 104681695
N-(morpholin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 103548549
(2-methylthiophen-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 102839735
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

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (CID 106143031) is N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is CC(C)(CCCl)CNC(=O)C1CCCc2sccc21.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The InChIKey is ZDOYTYXKJRCWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS/c1-15(2,7-8-16)10-17-14(18)12-4-3-5-13-11(12)6-9-19-13/h6,9,12H,3-5,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide has a molecular weight of 299.87 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 106143031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).