N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide

C17H21N3O3S — CID 119590036

IUPACN-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C1CCCCC1
InChIInChI=1S/C17H21N3O3S/c18-10-14(11-4-2-1-3-5-11)19-17(21)16-9-12-8-13(20(22)23)6-7-15(12)24-16/h6-9,11,14H,1-5,10,18H2,(H,19,21)
InChIKeyNIYGKCXDPFIXMP-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.45
Rot. Bonds5

About N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide

N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 119590036) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID119590036
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESNCC(NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C1CCCCC1
InChIInChI=1S/C17H21N3O3S/c18-10-14(11-4-2-1-3-5-11)19-17(21)16-9-12-8-13(20(22)23)6-7-15(12)24-16/h6-9,11,14H,1-5,10,18H2,(H,19,21)
InChIKeyNIYGKCXDPFIXMP-UHFFFAOYSA-N
XLogP3.45
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.45
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
N-(2-amino-1-cyclopentylethyl)-1-benzothiophene-2-carboxamide
CID 106737595
N-(2-amino-1-cyclopentylethyl)-5-nitrothiophene-2-carboxamide
CID 106737535
N-(2-amino-1-cyclopropylethyl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 119613670
N-(2-amino-1-cyclohexylethyl)-2-methoxy-5-nitrobenzamide;hydrochloride
CID 119591922
N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119586526
N-(2-amino-1-cyclohexylethyl)-3-chloro-5-nitrobenzamide
CID 119589272
N-(2-amino-1-cyclopentylethyl)-2-(4-nitrophenyl)acetamide
CID 106737533
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 119590853
N-(2-amino-1-cyclopropylethyl)-5-methyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119615656
N-(2-amino-1-cyclopropylethyl)-2-methoxy-4-nitrobenzamide
CID 104783824
N-(2-amino-1-cyclohexylethyl)-2-methyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119591180

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide (CID 119590036) is N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide is NCC(NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is NIYGKCXDPFIXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c18-10-14(11-4-2-1-3-5-11)19-17(21)16-9-12-8-13(20(22)23)6-7-15(12)24-16/h6-9,11,14H,1-5,10,18H2,(H,19,21).
What are the key properties of N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide?
N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 119590036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).