ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H22BrNO4S — CID 3309666

IUPACethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2cc(Br)ccc2OC(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H22BrNO4S/c1-2-30-25(29)22-19-10-6-7-11-21(19)32-23(22)27-15-17-14-18(26)12-13-20(17)31-24(28)16-8-4-3-5-9-16/h3-5,8-9,12-15H,2,6-7,10-11H2,1H3
InChIKeyUOOWCIUMKBODHS-UHFFFAOYSA-N
MW512.43 g/mol
LogP6.54
Rot. Bonds6

About ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3309666) has the molecular formula C25H22BrNO4S and a molecular weight of 512.43 g/mol. Its IUPAC name is ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3309666
Molecular FormulaC25H22BrNO4S
Molecular Weight512.43 g/mol
Exact Mass511.05
IUPAC Nameethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2cc(Br)ccc2OC(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H22BrNO4S/c1-2-30-25(29)22-19-10-6-7-11-21(19)32-23(22)27-15-17-14-18(26)12-13-20(17)31-24(28)16-8-4-3-5-9-16/h3-5,8-9,12-15H,2,6-7,10-11H2,1H3
InChIKeyUOOWCIUMKBODHS-UHFFFAOYSA-N
XLogP6.54
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
ethyl 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1023971
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
copper;2-[(E)-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]phenolate;nitrate
CID 11655397
ethyl 2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126073884
ethyl 2-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136914502
ethyl 2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126209374
ethyl 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726587
ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135832386
ethyl 2-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135536363
ethyl 2-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3304993
ethyl 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126069557

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3309666) is ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2cc(Br)ccc2OC(=O)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UOOWCIUMKBODHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO4S/c1-2-30-25(29)22-19-10-6-7-11-21(19)32-23(22)27-15-17-14-18(26)12-13-20(17)31-24(28)16-8-4-3-5-9-16/h3-5,8-9,12-15H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 512.43 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-benzoyloxy-5-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3309666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).