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

C27H22N4O4S — CID 23803820

IUPAC6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)o1
InChIInChI=1S/C27H22N4O4S/c1-34-25-13-19(31(32)33)7-9-22(25)24-10-8-20(35-24)15-29-27-23(14-28)21-11-12-30(17-26(21)36-27)16-18-5-3-2-4-6-18/h2-10,13,15H,11-12,16-17H2,1H3
InChIKeyZTAKSDGOHPRVTP-UHFFFAOYSA-N
MW498.56 g/mol
LogP6.11
Rot. Bonds7

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

6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 23803820) has the molecular formula C27H22N4O4S and a molecular weight of 498.56 g/mol. Its IUPAC name is 6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
PubChem CID23803820
Molecular FormulaC27H22N4O4S
Molecular Weight498.56 g/mol
Exact Mass498.14
IUPAC Name6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)o1
InChIInChI=1S/C27H22N4O4S/c1-34-25-13-19(31(32)33)7-9-22(25)24-10-8-20(35-24)15-29-27-23(14-28)21-11-12-30(17-26(21)36-27)16-18-5-3-2-4-6-18/h2-10,13,15H,11-12,16-17H2,1H3
InChIKeyZTAKSDGOHPRVTP-UHFFFAOYSA-N
XLogP6.11
TPSA104.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 56.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 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) is 6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is COc1cc([N+](=O)[O-])ccc1-c1ccc(C=Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)o1.
What is the InChIKey of 6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The InChIKey is ZTAKSDGOHPRVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4S/c1-34-25-13-19(31(32)33)7-9-22(25)24-10-8-20(35-24)15-29-27-23(14-28)21-11-12-30(17-26(21)36-27)16-18-5-3-2-4-6-18/h2-10,13,15H,11-12,16-17H2,1H3.
What are the key properties of 6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 498.56 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 23803820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).