N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C16H22ClNOS — CID 106355848

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(CCCl)NC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C16H22ClNOS/c1-16(2,3)14(8-9-17)18-15(19)13-10-11-6-4-5-7-12(11)20-13/h4-7,13-14H,8-10H2,1-3H3,(H,18,19)
InChIKeyQZIYMCRQGQFKRJ-UHFFFAOYSA-N
MW311.88 g/mol
LogP3.86
Rot. Bonds4

About N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide

N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 106355848) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID106355848
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)C(CCCl)NC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C16H22ClNOS/c1-16(2,3)14(8-9-17)18-15(19)13-10-11-6-4-5-7-12(11)20-13/h4-7,13-14H,8-10H2,1-3H3,(H,18,19)
InChIKeyQZIYMCRQGQFKRJ-UHFFFAOYSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 53.86
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

2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
CID 43354086
N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 43500635
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 61243493
N-(dicyclopropylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42938008
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)propanoate
CID 60712541
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
CID 43171234
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate
CID 43409716
N-[(1R)-2-hydroxy-1-phenylethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 103772752
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid
CID 43170318
N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18138361
(2R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 94795916
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114313238

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 106355848) is N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide is CC(C)(C)C(CCCl)NC(=O)C1Cc2ccccc2S1.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is QZIYMCRQGQFKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-16(2,3)14(8-9-17)18-15(19)13-10-11-6-4-5-7-12(11)20-13/h4-7,13-14H,8-10H2,1-3H3,(H,18,19).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 311.88 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106355848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).