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

C23H20ClN3O2S — CID 4261145

IUPAC6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCOc1cc(Cl)cc(C=Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1O
InChIInChI=1S/C23H20ClN3O2S/c1-29-20-10-17(24)9-16(22(20)28)12-26-23-19(11-25)18-7-8-27(14-21(18)30-23)13-15-5-3-2-4-6-15/h2-6,9-10,12,28H,7-8,13-14H2,1H3
InChIKeyKNHCKVQFMMQSOT-UHFFFAOYSA-N
MW437.95 g/mol
LogP5.30
Rot. Bonds5

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

6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 4261145) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is 6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
PubChem CID4261145
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC Name6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
SMILESCOc1cc(Cl)cc(C=Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1O
InChIInChI=1S/C23H20ClN3O2S/c1-29-20-10-17(24)9-16(22(20)28)12-26-23-19(11-25)18-7-8-27(14-21(18)30-23)13-15-5-3-2-4-6-15/h2-6,9-10,12,28H,7-8,13-14H2,1H3
InChIKeyKNHCKVQFMMQSOT-UHFFFAOYSA-N
XLogP5.30
TPSA68.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
6-benzyl-2-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 23944761
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3844179
ethyl 6-benzyl-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135598318
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-[(4-hydroxy-3-nitrophenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 135670870
2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1101879
2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135495707
ethyl 2-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135549504
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 6-benzyl-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23745593

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 4261145) is 6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is COc1cc(Cl)cc(C=Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1O.
What is the InChIKey of 6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
The InChIKey is KNHCKVQFMMQSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-29-20-10-17(24)9-16(22(20)28)12-26-23-19(11-25)18-7-8-27(14-21(18)30-23)13-15-5-3-2-4-6-15/h2-6,9-10,12,28H,7-8,13-14H2,1H3.
What are the key properties of 6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?
6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 437.95 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 4261145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).