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

C18H17BrN2OS — CID 171354147

IUPAC2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
SMILESCOc1ccc(Br)cc1/C=N/c1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C18H17BrN2OS/c1-22-16-8-7-13(19)9-12(16)11-21-18-15(10-20)14-5-3-2-4-6-17(14)23-18/h7-9,11H,2-6H2,1H3/b21-11+
InChIKeyOUWIVWOSSUWALI-SRZZPIQSSA-N
MW389.32 g/mol
LogP5.41
Rot. Bonds3

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

2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (PubChem CID 171354147) has the molecular formula C18H17BrN2OS and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
PubChem CID171354147
Molecular FormulaC18H17BrN2OS
Molecular Weight389.32 g/mol
Exact Mass388.02
IUPAC Name2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
SMILESCOc1ccc(Br)cc1/C=N/c1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C18H17BrN2OS/c1-22-16-8-7-13(19)9-12(16)11-21-18-15(10-20)14-5-3-2-4-6-17(14)23-18/h7-9,11H,2-6H2,1H3/b21-11+
InChIKeyOUWIVWOSSUWALI-SRZZPIQSSA-N
XLogP5.41
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.32
LogP ≤ 55.41
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-[(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
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3844179
2-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 605546
2-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135501455
2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 2244469
[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 23938959
2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 137225062
2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3844465
2-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135579139
2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 56695581
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)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The IUPAC name of 2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (CID 171354147) is 2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The canonical SMILES for 2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile is COc1ccc(Br)cc1/C=N/c1sc2c(c1C#N)CCCCC2.
What is the InChIKey of 2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
The InChIKey is OUWIVWOSSUWALI-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H17BrN2OS/c1-22-16-8-7-13(19)9-12(16)11-21-18-15(10-20)14-5-3-2-4-6-17(14)23-18/h7-9,11H,2-6H2,1H3/b21-11+.
What are the key properties of 2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile?
2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile has a molecular weight of 389.32 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 171354147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).