2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C16H13BrN2OS — CID 1274791

IUPAC2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(O)c(Br)c2)sc2c1CCCC2
InChIInChI=1S/C16H13BrN2OS/c17-13-7-10(5-6-14(13)20)9-19-16-12(8-18)11-3-1-2-4-15(11)21-16/h5-7,9,20H,1-4H2
InChIKeyPEEZNKXUTKVEQX-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.72
Rot. Bonds2

About 2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 1274791) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID1274791
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(O)c(Br)c2)sc2c1CCCC2
InChIInChI=1S/C16H13BrN2OS/c17-13-7-10(5-6-14(13)20)9-19-16-12(8-18)11-3-1-2-4-15(11)21-16/h5-7,9,20H,1-4H2
InChIKeyPEEZNKXUTKVEQX-UHFFFAOYSA-N
XLogP4.72
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42034176
2-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135707659
2-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135579139
2-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135501455
2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137051402
2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 56695581
methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate
CID 17387879
2-[(4-chloro-3-nitrophenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 904192
2-[(2,4-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 2244469
2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3844465
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 1274791) is 2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N=Cc2ccc(O)c(Br)c2)sc2c1CCCC2.
What is the InChIKey of 2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is PEEZNKXUTKVEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c17-13-7-10(5-6-14(13)20)9-19-16-12(8-18)11-3-1-2-4-15(11)21-16/h5-7,9,20H,1-4H2.
What are the key properties of 2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 361.26 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 1274791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).