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

C23H24ClN3O3S — CID 67851068

IUPACN-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride
SMILESC[C@@H]1Cc2ccsc2[C@@H](c2ccccc2)N1CCNC(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C23H23N3O3S.ClH/c1-16-15-19-11-14-30-22(19)21(17-5-3-2-4-6-17)25(16)13-12-24-23(27)18-7-9-20(10-8-18)26(28)29;/h2-11,14,16,21H,12-13,15H2,1H3,(H,24,27);1H/t16-,21-;/m1./s1
InChIKeyFTLRBXKOEXIUQT-KTWHHOSASA-N
MW457.98 g/mol
LogP4.84
Rot. Bonds6

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

N-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride (PubChem CID 67851068) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is N-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride
PubChem CID67851068
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC NameN-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride
SMILESC[C@@H]1Cc2ccsc2[C@@H](c2ccccc2)N1CCNC(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C23H23N3O3S.ClH/c1-16-15-19-11-14-30-22(19)21(17-5-3-2-4-6-17)25(16)13-12-24-23(27)18-7-9-20(10-8-18)26(28)29;/h2-11,14,16,21H,12-13,15H2,1H3,(H,24,27);1H/t16-,21-;/m1./s1
InChIKeyFTLRBXKOEXIUQT-KTWHHOSASA-N
XLogP4.84
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.84
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-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride
CID 19093856
N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide
CID 54234122
N-[2-(5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-4-methoxybenzamide
CID 19093840
N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-3-fluorobenzamide;hydrochloride
CID 67850700
N-[2-(5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-4-(ethylsulfonylamino)benzamide
CID 19093987
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-3,5-dinitrobenzamide
CID 60599573
N-[2-(7-hexyl-7-methyl-4,5-dihydrothieno[2,3-c]pyridin-6-yl)ethyl]-4-nitrobenzamide;hydrochloride
CID 19093850
N-[6,7-dimethoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]benzamide
CID 73232088
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
4-nitro-N'-[(1S,2R)-2-phenylcyclopropanecarbonyl]benzohydrazide
CID 6938443
2-hydroxy-N-[2-[(4-nitrobenzoyl)amino]ethyl]benzamide
CID 60572009
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride
CID 139703058

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride?
The IUPAC name of 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) is N-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride is C[C@@H]1Cc2ccsc2[C@@H](c2ccccc2)N1CCNC(=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride?
The InChIKey is FTLRBXKOEXIUQT-KTWHHOSASA-N. The full InChI is InChI=1S/C23H23N3O3S.ClH/c1-16-15-19-11-14-30-22(19)21(17-5-3-2-4-6-17)25(16)13-12-24-23(27)18-7-9-20(10-8-18)26(28)29;/h2-11,14,16,21H,12-13,15H2,1H3,(H,24,27);1H/t16-,21-;/m1./s1.
What are the key properties of N-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride?
N-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride has a molecular weight of 457.98 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 67851068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).