N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide

C13H15NO2S — CID 82726518

IUPACN-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)ONC(=O)c1csc2ccccc12
InChIInChI=1S/C13H15NO2S/c1-13(2,3)16-14-12(15)10-8-17-11-7-5-4-6-9(10)11/h4-8H,1-3H3,(H,14,15)
InChIKeyKICUXYXLRVJYEK-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.36
Rot. Bonds2

About N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide

N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide (PubChem CID 82726518) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide
PubChem CID82726518
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC NameN-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)ONC(=O)c1csc2ccccc12
InChIInChI=1S/C13H15NO2S/c1-13(2,3)16-14-12(15)10-8-17-11-7-5-4-6-9(10)11/h4-8H,1-3H3,(H,14,15)
InChIKeyKICUXYXLRVJYEK-UHFFFAOYSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
N-(2,2,2-trifluoroethoxy)-1-benzothiophene-3-carboxamide
CID 81340322
N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide
CID 1246729
N-(3-hydroxy-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
CID 115884348
N-(1-bromo-2-methylpropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114308191
N-(1-bromo-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
CID 113275632
N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-carboxamide
CID 13058563
N-[3-(methylamino)propyl]-1-benzothiophene-3-carboxamide
CID 55012748
ethyl 1-benzothiophene-3-carboxylate
CID 898679
N-(4-aminophenyl)-1-benzothiophene-3-carboxamide
CID 55012552
N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide
CID 106143938
N-(3-amino-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 115271656

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide (CID 82726518) is N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide is CC(C)(C)ONC(=O)c1csc2ccccc12.
What is the InChIKey of N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide?
The InChIKey is KICUXYXLRVJYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(2,3)16-14-12(15)10-8-17-11-7-5-4-6-9(10)11/h4-8H,1-3H3,(H,14,15).
What are the key properties of N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide?
N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide has a molecular weight of 249.34 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpropan-2-yl)oxy]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 82726518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).