3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride

C13H19ClN2O3S — CID 120501794

IUPAC3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride
SMILESCC(N)C(C)C(=O)Nc1ccc2c(c1)S(=O)(=O)CC2.Cl
InChIInChI=1S/C13H18N2O3S.ClH/c1-8(9(2)14)13(16)15-11-4-3-10-5-6-19(17,18)12(10)7-11;/h3-4,7-9H,5-6,14H2,1-2H3,(H,15,16);1H
InChIKeyQBSXYLHGYPEDHW-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.36
Rot. Bonds3

About 3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride

3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride (PubChem CID 120501794) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride
PubChem CID120501794
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride
SMILESCC(N)C(C)C(=O)Nc1ccc2c(c1)S(=O)(=O)CC2.Cl
InChIInChI=1S/C13H18N2O3S.ClH/c1-8(9(2)14)13(16)15-11-4-3-10-5-6-19(17,18)12(10)7-11;/h3-4,7-9H,5-6,14H2,1-2H3,(H,15,16);1H
InChIKeyQBSXYLHGYPEDHW-UHFFFAOYSA-N
XLogP1.36
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride with MolForge

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Related Compounds

2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride
CID 119808177
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CID 120795315
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-4-ylbutanamide
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CID 119808164
3-amino-2-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 113416059
3-amino-N-(2,3-dihydro-1H-inden-5-yl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119678167
4-[(3-amino-2-methylbutanoyl)amino]benzamide
CID 113416058
2-amino-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 24704164
3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride
CID 120502568
4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide
CID 113416120
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide;hydrochloride
CID 119581054
2-benzyl-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylpyrrolidine-1-carboxamide
CID 126781189

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride?
The IUPAC name of 3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride (CID 120501794) is 3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride?
The canonical SMILES for 3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride is CC(N)C(C)C(=O)Nc1ccc2c(c1)S(=O)(=O)CC2.Cl.
What is the InChIKey of 3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride?
The InChIKey is QBSXYLHGYPEDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S.ClH/c1-8(9(2)14)13(16)15-11-4-3-10-5-6-19(17,18)12(10)7-11;/h3-4,7-9H,5-6,14H2,1-2H3,(H,15,16);1H.
What are the key properties of 3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride?
3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride has a molecular weight of 318.83 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride is sourced from PubChem (CID 120501794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).