2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

C24H21BrN2OS — CID 56695581

IUPAC2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)sc2c1CCCCC2
InChIInChI=1S/C24H21BrN2OS/c25-19-10-6-18(7-11-19)16-28-20-12-8-17(9-13-20)15-27-24-22(14-26)21-4-2-1-3-5-23(21)29-24/h6-13,15H,1-5,16H2/b27-15+
InChIKeyAOXUARCDFPPFOI-JFLMPSFJSA-N
MW465.42 g/mol
LogP6.98
Rot. Bonds5

About 2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (PubChem CID 56695581) has the molecular formula C24H21BrN2OS and a molecular weight of 465.42 g/mol. Its IUPAC name is 2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
PubChem CID56695581
Molecular FormulaC24H21BrN2OS
Molecular Weight465.42 g/mol
Exact Mass464.06
IUPAC Name2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)sc2c1CCCCC2
InChIInChI=1S/C24H21BrN2OS/c25-19-10-6-18(7-11-19)16-28-20-12-8-17(9-13-20)15-27-24-22(14-26)21-4-2-1-3-5-23(21)29-24/h6-13,15H,1-5,16H2/b27-15+
InChIKeyAOXUARCDFPPFOI-JFLMPSFJSA-N
XLogP6.98
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126171324
2-[(3,5-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42034176
2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1274791
2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 171354147
methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate
CID 17387879
2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 50884329
2-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135501455
2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3844465
(6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094848
(6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126084693
1-[4-[(4-bromophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126217743
2-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135707659

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The IUPAC name of 2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (CID 56695581) is 2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The canonical SMILES for 2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile is N#Cc1c(/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)sc2c1CCCCC2.
What is the InChIKey of 2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The InChIKey is AOXUARCDFPPFOI-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H21BrN2OS/c25-19-10-6-18(7-11-19)16-28-20-12-8-17(9-13-20)15-27-24-22(14-26)21-4-2-1-3-5-23(21)29-24/h6-13,15H,1-5,16H2/b27-15+.
What are the key properties of 2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile has a molecular weight of 465.42 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 56695581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).