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

C14H21ClN2O3S — CID 119808177

IUPAC2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride
SMILESCCC(C)C(N)C(=O)Nc1ccc2c(c1)S(=O)(=O)CC2.Cl
InChIInChI=1S/C14H20N2O3S.ClH/c1-3-9(2)13(15)14(17)16-11-5-4-10-6-7-20(18,19)12(10)8-11;/h4-5,8-9,13H,3,6-7,15H2,1-2H3,(H,16,17);1H
InChIKeyCOCRLKPUEPAPPH-UHFFFAOYSA-N
MW332.85 g/mol
LogP1.75
Rot. Bonds4

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

2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride (PubChem CID 119808177) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride
PubChem CID119808177
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride
SMILESCCC(C)C(N)C(=O)Nc1ccc2c(c1)S(=O)(=O)CC2.Cl
InChIInChI=1S/C14H20N2O3S.ClH/c1-3-9(2)13(15)14(17)16-11-5-4-10-6-7-20(18,19)12(10)8-11;/h4-5,8-9,13H,3,6-7,15H2,1-2H3,(H,16,17);1H
InChIKeyCOCRLKPUEPAPPH-UHFFFAOYSA-N
XLogP1.75
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-methylbutanamide;hydrochloride
CID 120501794
2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120795315
(2S,3S)-2-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-3-methylpentanamide
CID 61177905
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-amino-3-methylpentanamide;hydrochloride
CID 119690438
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236
(2S,3S)-2-amino-N-(3,4-dimethoxyphenyl)-3-methylpentanamide
CID 42313650
(2S)-2-amino-N-(4-iodophenyl)-3-methylpentanamide
CID 61173167
(2S,3S)-2-amino-3-methyl-N-pyridin-4-ylpentanamide
CID 61148096
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
N-(3-acetamido-4-fluorophenyl)-2-amino-3-methylpentanamide;hydrochloride
CID 119702845
(2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide
CID 61173370

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride?
The IUPAC name of 2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride (CID 119808177) is 2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride?
The canonical SMILES for 2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride is CCC(C)C(N)C(=O)Nc1ccc2c(c1)S(=O)(=O)CC2.Cl.
What is the InChIKey of 2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride?
The InChIKey is COCRLKPUEPAPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S.ClH/c1-3-9(2)13(15)14(17)16-11-5-4-10-6-7-20(18,19)12(10)8-11;/h4-5,8-9,13H,3,6-7,15H2,1-2H3,(H,16,17);1H.
What are the key properties of 2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride?
2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride has a molecular weight of 332.85 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylpentanamide;hydrochloride is sourced from PubChem (CID 119808177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).