N-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride

C16H18ClN3O3S — CID 19093900

IUPACN-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride
SMILESCl.O=C(NCCN1CCc2ccsc2C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O3S.ClH/c20-16(13-3-1-2-4-14(13)19(21)22)17-7-9-18-8-5-12-6-10-23-15(12)11-18;/h1-4,6,10H,5,7-9,11H2,(H,17,20);1H
InChIKeyROYJXKXAJZRWQL-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.87
Rot. Bonds5

About N-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride

N-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride (PubChem CID 19093900) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is N-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride
PubChem CID19093900
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC NameN-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride
SMILESCl.O=C(NCCN1CCc2ccsc2C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O3S.ClH/c20-16(13-3-1-2-4-14(13)19(21)22)17-7-9-18-8-5-12-6-10-23-15(12)11-18;/h1-4,6,10H,5,7-9,11H2,(H,17,20);1H
InChIKeyROYJXKXAJZRWQL-UHFFFAOYSA-N
XLogP2.87
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.87
H-Bond Donors ≤ 51
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-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 60569299
N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide
CID 54234122
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
CID 55634194
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-pyrazol-1-ylbenzamide
CID 86828734
N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 91645413
2-hydrazinyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 115937147
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide;dihydrochloride
CID 119946558
2-amino-3-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 115677714
2-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280423
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 47139831
N-(2-hydroxy-2-thiophen-2-ylethyl)-2-nitrobenzamide
CID 90500007
N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide
CID 43596318

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride (CID 19093900) is N-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride is Cl.O=C(NCCN1CCc2ccsc2C1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride?
The InChIKey is ROYJXKXAJZRWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S.ClH/c20-16(13-3-1-2-4-14(13)19(21)22)17-7-9-18-8-5-12-6-10-23-15(12)11-18;/h1-4,6,10H,5,7-9,11H2,(H,17,20);1H.
What are the key properties of N-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride?
N-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride has a molecular weight of 367.86 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 19093900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).