N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride

C15H20ClN3O3S — CID 119586526

IUPACN-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.Cl
InChIInChI=1S/C15H19N3O3S.ClH/c1-9(2)5-11(8-16)17-15(19)14-7-10-6-12(18(20)21)3-4-13(10)22-14;/h3-4,6-7,9,11H,5,8,16H2,1-2H3,(H,17,19);1H
InChIKeyXEWOEJDHPMYXGW-UHFFFAOYSA-N
MW357.86 g/mol
LogP3.33
Rot. Bonds6

About N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride

N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 119586526) has the molecular formula C15H20ClN3O3S and a molecular weight of 357.86 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID119586526
Molecular FormulaC15H20ClN3O3S
Molecular Weight357.86 g/mol
Exact Mass357.09
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.Cl
InChIInChI=1S/C15H19N3O3S.ClH/c1-9(2)5-11(8-16)17-15(19)14-7-10-6-12(18(20)21)3-4-13(10)22-14;/h3-4,6-7,9,11H,5,8,16H2,1-2H3,(H,17,19);1H
InChIKeyXEWOEJDHPMYXGW-UHFFFAOYSA-N
XLogP3.33
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 119614376
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808543
N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 119590036
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 119506172
N-(1-amino-4-methylpentan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119588771
5-nitro-N-(2-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 46635237
5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9456895
N-(1-amino-4-methylpentan-2-yl)-5-nitrothiophene-3-carboxamide;hydrochloride
CID 119587651
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808546
ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
CID 156804989
CID 131866422
CID 131866422

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride (CID 119586526) is N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride is CC(C)CC(CN)NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.Cl.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is XEWOEJDHPMYXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S.ClH/c1-9(2)5-11(8-16)17-15(19)14-7-10-6-12(18(20)21)3-4-13(10)22-14;/h3-4,6-7,9,11H,5,8,16H2,1-2H3,(H,17,19);1H.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride?
N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 357.86 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 119586526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).