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

C22H18N4O3S — CID 135670870

IUPAC6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(O)c([N+](=O)[O-])c2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C22H18N4O3S/c23-11-18-17-8-9-25(13-15-4-2-1-3-5-15)14-21(17)30-22(18)24-12-16-6-7-20(27)19(10-16)26(28)29/h1-7,10,12,27H,8-9,13-14H2
InChIKeyPLAQLFXNOAVKNJ-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.54
Rot. Bonds5

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

6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 135670870) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
PubChem CID135670870
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(O)c([N+](=O)[O-])c2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C22H18N4O3S/c23-11-18-17-8-9-25(13-15-4-2-1-3-5-15)14-21(17)30-22(18)24-12-16-6-7-20(27)19(10-16)26(28)29/h1-7,10,12,27H,8-9,13-14H2
InChIKeyPLAQLFXNOAVKNJ-UHFFFAOYSA-N
XLogP4.54
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 23944761
6-benzyl-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 3394637
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-[[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-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 4261145
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
2-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 46742252
N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide
CID 126115988
(6R)-6-tert-butyl-2-[(4-methyl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094351
2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate
CID 7114248
2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1274791

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 135670870) is 6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is N#Cc1c(N=Cc2ccc(O)c([N+](=O)[O-])c2)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of 6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The InChIKey is PLAQLFXNOAVKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c23-11-18-17-8-9-25(13-15-4-2-1-3-5-15)14-21(17)30-22(18)24-12-16-6-7-20(27)19(10-16)26(28)29/h1-7,10,12,27H,8-9,13-14H2.
What are the key properties of 6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 418.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 135670870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).