6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

C24H22N4O4S — CID 23944761

IUPAC6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCOc1cc(C=Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H22N4O4S/c1-31-21-10-17(20(28(29)30)11-22(21)32-2)13-26-24-19(12-25)18-8-9-27(15-23(18)33-24)14-16-6-4-3-5-7-16/h3-7,10-11,13H,8-9,14-15H2,1-2H3
InChIKeyULXHZAVPZMILBE-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.85
Rot. Bonds7

About 6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 23944761) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
PubChem CID23944761
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCOc1cc(C=Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H22N4O4S/c1-31-21-10-17(20(28(29)30)11-22(21)32-2)13-26-24-19(12-25)18-8-9-27(15-23(18)33-24)14-16-6-4-3-5-7-16/h3-7,10-11,13H,8-9,14-15H2,1-2H3
InChIKeyULXHZAVPZMILBE-UHFFFAOYSA-N
XLogP4.85
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 4261145
6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 135670870
6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 23803820
6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 135446574
6-benzyl-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 3394637
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-methyl-3-nitrobenzamide
CID 43950676
6-benzyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 23972798
ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126209374
2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate
CID 7114248
(5R)-11-benzyl-5-(4-methoxy-3-nitrophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 30488945
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 23765811

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 23944761) is 6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is COc1cc(C=Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The InChIKey is ULXHZAVPZMILBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-31-21-10-17(20(28(29)30)11-22(21)32-2)13-26-24-19(12-25)18-8-9-27(15-23(18)33-24)14-16-6-4-3-5-7-16/h3-7,10-11,13H,8-9,14-15H2,1-2H3.
What are the key properties of 6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 462.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 23944761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).