2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile

C16H15BrN2O2S — CID 3721355

IUPAC2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile
SMILESCCOc1cc(Br)cc(C=Nc2sc(C)c(C)c2C#N)c1O
InChIInChI=1S/C16H15BrN2O2S/c1-4-21-14-6-12(17)5-11(15(14)20)8-19-16-13(7-18)9(2)10(3)22-16/h5-6,8,20H,4H2,1-3H3
InChIKeyLRPVAVDSSHIEMW-UHFFFAOYSA-N
MW379.28 g/mol
LogP4.85
Rot. Bonds4

About 2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile

2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile (PubChem CID 3721355) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is 2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile
PubChem CID3721355
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC Name2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile
SMILESCCOc1cc(Br)cc(C=Nc2sc(C)c(C)c2C#N)c1O
InChIInChI=1S/C16H15BrN2O2S/c1-4-21-14-6-12(17)5-11(15(14)20)8-19-16-13(7-18)9(2)10(3)22-16/h5-6,8,20H,4H2,1-3H3
InChIKeyLRPVAVDSSHIEMW-UHFFFAOYSA-N
XLogP4.85
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]pyridin-3-ol
CID 135478369
ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate
CID 135579132
ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 3473550
tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135505988
2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol
CID 3096197
4-bromo-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135642919
N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135941994
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromo-6-ethoxyphenol
CID 168626937
4-bromo-2-ethoxy-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 135904945
4-bromo-2-[(4-bromo-2,6-dimethylphenyl)iminomethyl]-6-methoxyphenol
CID 3446470

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile?
The IUPAC name of 2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile (CID 3721355) is 2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile?
The canonical SMILES for 2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile is CCOc1cc(Br)cc(C=Nc2sc(C)c(C)c2C#N)c1O.
What is the InChIKey of 2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile?
The InChIKey is LRPVAVDSSHIEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-4-21-14-6-12(17)5-11(15(14)20)8-19-16-13(7-18)9(2)10(3)22-16/h5-6,8,20H,4H2,1-3H3.
What are the key properties of 2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile?
2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile has a molecular weight of 379.28 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile is sourced from PubChem (CID 3721355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).