N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride

C23H32ClN3O3S — CID 19093850

IUPACN-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride
SMILESCCCCCCC1(C)c2sccc2CCN1CCNC(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C23H31N3O3S.ClH/c1-3-4-5-6-13-23(2)21-18(12-17-30-21)11-15-25(23)16-14-24-22(27)19-7-9-20(10-8-19)26(28)29;/h7-10,12,17H,3-6,11,13-16H2,1-2H3,(H,24,27);1H
InChIKeyIFEWGZRTKFLURS-UHFFFAOYSA-N
MW466.05 g/mol
LogP5.55
Rot. Bonds10

About N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride

N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride (PubChem CID 19093850) has the molecular formula C23H32ClN3O3S and a molecular weight of 466.05 g/mol. Its IUPAC name is N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride
PubChem CID19093850
Molecular FormulaC23H32ClN3O3S
Molecular Weight466.05 g/mol
Exact Mass465.19
IUPAC NameN-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride
SMILESCCCCCCC1(C)c2sccc2CCN1CCNC(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C23H31N3O3S.ClH/c1-3-4-5-6-13-23(2)21-18(12-17-30-21)11-15-25(23)16-14-24-22(27)19-7-9-20(10-8-19)26(28)29;/h7-10,12,17H,3-6,11,13-16H2,1-2H3,(H,24,27);1H
InChIKeyIFEWGZRTKFLURS-UHFFFAOYSA-N
XLogP5.55
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.05
LogP ≤ 55.55
H-Bond Donors ≤ 51
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-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride
CID 67851068
N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride
CID 19093856
N-(heptylcarbamothioyl)-4-nitrobenzamide
CID 3480658
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
diethyl-[2-[(4-nitrobenzoyl)amino]ethyl]azanium chloride
CID 16571
4-nitro-N-octadecanoylbenzamide
CID 102032095
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride (CID 19093850) is N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride is CCCCCCC1(C)c2sccc2CCN1CCNC(=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride?
The InChIKey is IFEWGZRTKFLURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S.ClH/c1-3-4-5-6-13-23(2)21-18(12-17-30-21)11-15-25(23)16-14-24-22(27)19-7-9-20(10-8-19)26(28)29;/h7-10,12,17H,3-6,11,13-16H2,1-2H3,(H,24,27);1H.
What are the key properties of N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride?
N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride has a molecular weight of 466.05 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 19093850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).