methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H18BrNO4S — CID 135549754

IUPACmethyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(/N=C/c2cc(Br)cc(OC)c2O)sc2c1CCCC2
InChIInChI=1S/C18H18BrNO4S/c1-23-13-8-11(19)7-10(16(13)21)9-20-17-15(18(22)24-2)12-5-3-4-6-14(12)25-17/h7-9,21H,3-6H2,1-2H3/b20-9+
InChIKeySBOKZUXOMGUNGJ-AWQFTUOYSA-N
MW424.32 g/mol
LogP4.64
Rot. Bonds4

About methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135549754) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID135549754
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Namemethyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(/N=C/c2cc(Br)cc(OC)c2O)sc2c1CCCC2
InChIInChI=1S/C18H18BrNO4S/c1-23-13-8-11(19)7-10(16(13)21)9-20-17-15(18(22)24-2)12-5-3-4-6-14(12)25-17/h7-9,21H,3-6H2,1-2H3/b20-9+
InChIKeySBOKZUXOMGUNGJ-AWQFTUOYSA-N
XLogP4.64
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.64
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

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-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1023971
ethyl 2-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135536363
2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135642996
(6S)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137026856
methyl 2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 968740
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3844179
ethyl 2-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136914502
2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126023201
ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3309666
methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
CID 1480080

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135549754) is methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(/N=C/c2cc(Br)cc(OC)c2O)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SBOKZUXOMGUNGJ-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c1-23-13-8-11(19)7-10(16(13)21)9-20-17-15(18(22)24-2)12-5-3-4-6-14(12)25-17/h7-9,21H,3-6H2,1-2H3/b20-9+.
What are the key properties of methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 424.32 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135549754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).