N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide

C23H20N4O3S — CID 43950676

IUPACN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N4O3S/c1-15-17(8-5-9-20(15)27(29)30)22(28)25-23-19(12-24)18-10-11-26(14-21(18)31-23)13-16-6-3-2-4-7-16/h2-9H,10-11,13-14H2,1H3,(H,25,28)
InChIKeyILFRMXKNPXICIS-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.65
Rot. Bonds5

About N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide

N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide (PubChem CID 43950676) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide
PubChem CID43950676
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC NameN-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N4O3S/c1-15-17(8-5-9-20(15)27(29)30)22(28)25-23-19(12-24)18-10-11-26(14-21(18)31-23)13-16-6-3-2-4-7-16/h2-9H,10-11,13-14H2,1H3,(H,25,28)
InChIKeyILFRMXKNPXICIS-UHFFFAOYSA-N
XLogP4.65
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-methyl-3-nitrobenzamide
CID 43950677
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide
CID 4586615
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-methylsulfonylbenzamide;hydrochloride
CID 44989538
methyl 3-cyano-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7589099
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-chloropropanamide
CID 71300009
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methyl-3-nitrobenzamide
CID 1083358
2-[(2-methyl-3-nitrobenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43950391
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
CID 18577066
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-bromo-2-chlorobenzamide;hydrochloride
CID 121023636
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-phenoxybenzamide;hydrochloride
CID 16806196
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-phenylpropanamide;hydrochloride
CID 16798207
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042370

Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide (CID 43950676) is N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cccc1[N+](=O)[O-].
What is the InChIKey of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide?
The InChIKey is ILFRMXKNPXICIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-15-17(8-5-9-20(15)27(29)30)22(28)25-23-19(12-24)18-10-11-26(14-21(18)31-23)13-16-6-3-2-4-7-16/h2-9H,10-11,13-14H2,1H3,(H,25,28).
What are the key properties of N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide?
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide has a molecular weight of 432.51 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 43950676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).