N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide

C13H15N3O3S — CID 119506172

IUPACN-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCNCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C13H15N3O3S/c1-2-14-5-6-15-13(17)12-8-9-7-10(16(18)19)3-4-11(9)20-12/h3-4,7-8,14H,2,5-6H2,1H3,(H,15,17)
InChIKeyGGPOTGWGZSHHJV-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.15
Rot. Bonds6

About N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide

N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 119506172) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID119506172
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCNCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C13H15N3O3S/c1-2-14-5-6-15-13(17)12-8-9-7-10(16(18)19)3-4-11(9)20-12/h3-4,7-8,14H,2,5-6H2,1H3,(H,15,17)
InChIKeyGGPOTGWGZSHHJV-UHFFFAOYSA-N
XLogP2.15
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 9402533
N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 8572592
5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 119446251
5-nitro-N-(2-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 46635237
5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9456895
N-(2-methyl-2-morpholin-4-ylpropyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 39910313
N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119586526
N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 167775273
CID 131866422
CID 131866422
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
N-(2-fluorophenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17405213

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide (CID 119506172) is N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide is CCNCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is GGPOTGWGZSHHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-2-14-5-6-15-13(17)12-8-9-7-10(16(18)19)3-4-11(9)20-12/h3-4,7-8,14H,2,5-6H2,1H3,(H,15,17).
What are the key properties of N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide?
N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 293.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 119506172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).