N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

C14H21NO2S — CID 113476112

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCN(C(=O)C1CCCc2sccc21)C(C)(C)CO
InChIInChI=1S/C14H21NO2S/c1-14(2,9-16)15(3)13(17)11-5-4-6-12-10(11)7-8-18-12/h7-8,11,16H,4-6,9H2,1-3H3
InChIKeyIYAFTEBZOOXQBA-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.40
Rot. Bonds3

About N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (PubChem CID 113476112) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
PubChem CID113476112
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCN(C(=O)C1CCCc2sccc21)C(C)(C)CO
InChIInChI=1S/C14H21NO2S/c1-14(2,9-16)15(3)13(17)11-5-4-6-12-10(11)7-8-18-12/h7-8,11,16H,4-6,9H2,1-3H3
InChIKeyIYAFTEBZOOXQBA-UHFFFAOYSA-N
XLogP2.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-hydroxypentyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 107202233
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 102873252
N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114308036
2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid
CID 107434042
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105110985
4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
CID 105106892
(2-methylthiophen-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 102839735
N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 106143031
N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114208823
N-(2-amino-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 115305837

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (CID 113476112) is N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is CN(C(=O)C1CCCc2sccc21)C(C)(C)CO.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The InChIKey is IYAFTEBZOOXQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,9-16)15(3)13(17)11-5-4-6-12-10(11)7-8-18-12/h7-8,11,16H,4-6,9H2,1-3H3.
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide has a molecular weight of 267.39 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 113476112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).