N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

C14H19NO3S2 — CID 102554600

IUPACN-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)CS(=O)(=O)NC(=O)C1CSc2ccccc21
InChIInChI=1S/C14H19NO3S2/c1-3-10(2)9-20(17,18)15-14(16)12-8-19-13-7-5-4-6-11(12)13/h4-7,10,12H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyJSPFOAZNIKJCGE-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.37
Rot. Bonds5

About N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide

N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 102554600) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID102554600
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC NameN-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESCCC(C)CS(=O)(=O)NC(=O)C1CSc2ccccc21
InChIInChI=1S/C14H19NO3S2/c1-3-10(2)9-20(17,18)15-14(16)12-8-19-13-7-5-4-6-11(12)13/h4-7,10,12H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyJSPFOAZNIKJCGE-UHFFFAOYSA-N
XLogP2.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxypentan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113376574
(1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714701
N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79214006
N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114307545
(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129
1-(2,3-dihydro-1-benzothiophen-3-yl)undecan-1-one
CID 105091464
N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113496387
1-(2,3-dihydro-1-benzothiophen-3-yl)pentan-1-one
CID 105086614
6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylhexanoic acid
CID 79212244
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-[(2S)-2-methylbutyl]sulfonylcyclopropanecarboxamide
CID 97025394
methyl (3R)-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 92859901

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 102554600) is N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is CCC(C)CS(=O)(=O)NC(=O)C1CSc2ccccc21.
What is the InChIKey of N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is JSPFOAZNIKJCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-3-10(2)9-20(17,18)15-14(16)12-8-19-13-7-5-4-6-11(12)13/h4-7,10,12H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 313.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 102554600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).