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

C18H21N3O3S — CID 54234122

IUPACN-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide
SMILESC[C@@H]1Cc2ccsc2[C@H](C)N1CCNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3S/c1-12-11-14-7-10-25-17(14)13(2)20(12)9-8-19-18(22)15-5-3-4-6-16(15)21(23)24/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,19,22)/t12-,13+/m1/s1
InChIKeyQLIHFXFJDOMCGC-OLZOCXBDSA-N
MW359.45 g/mol
LogP3.39
Rot. Bonds5

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

N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide (PubChem CID 54234122) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide
PubChem CID54234122
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide
SMILESC[C@@H]1Cc2ccsc2[C@H](C)N1CCNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O3S/c1-12-11-14-7-10-25-17(14)13(2)20(12)9-8-19-18(22)15-5-3-4-6-16(15)21(23)24/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,19,22)/t12-,13+/m1/s1
InChIKeyQLIHFXFJDOMCGC-OLZOCXBDSA-N
XLogP3.39
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.39
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-(5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]pyridine-4-carboxamide
CID 19093918
N-[2-(5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2,4-difluorobenzamide
CID 19093993
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-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2-nitrobenzamide;hydrochloride
CID 19093900
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-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 60569299
methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
N-[3-(cyclopropylamino)propyl]-2-nitrobenzamide
CID 43596318

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide?
The IUPAC name of N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide (CID 54234122) is N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide is C[C@@H]1Cc2ccsc2[C@H](C)N1CCNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide?
The InChIKey is QLIHFXFJDOMCGC-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12-11-14-7-10-25-17(14)13(2)20(12)9-8-19-18(22)15-5-3-4-6-16(15)21(23)24/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,19,22)/t12-,13+/m1/s1.
What are the key properties of N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide?
N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide has a molecular weight of 359.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-2-nitrobenzamide is sourced from PubChem (CID 54234122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).