ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

C31H28BrNO6S — CID 137022922

IUPACethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C31H28BrNO6S/c1-4-37-25-16-21(10-15-24(25)39-18-20-8-13-23(32)14-9-20)17-26-28(34)27(31(36)38-5-2)30(40-26)33-29(35)22-11-6-19(3)7-12-22/h6-17,34H,4-5,18H2,1-3H3/b26-17-,33-30-
InChIKeySUUITNLJZGJCMM-PEBYHUBMSA-N
MW622.54 g/mol
LogP7.44
Rot. Bonds9

About ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137022922) has the molecular formula C31H28BrNO6S and a molecular weight of 622.54 g/mol. Its IUPAC name is ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID137022922
Molecular FormulaC31H28BrNO6S
Molecular Weight622.54 g/mol
Exact Mass621.08
IUPAC Nameethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C31H28BrNO6S/c1-4-37-25-16-21(10-15-24(25)39-18-20-8-13-23(32)14-9-20)17-26-28(34)27(31(36)38-5-2)30(40-26)33-29(35)22-11-6-19(3)7-12-22/h6-17,34H,4-5,18H2,1-3H3/b26-17-,33-30-
InChIKeySUUITNLJZGJCMM-PEBYHUBMSA-N
XLogP7.44
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.54
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137022985
ethyl (5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137121298
ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022788
2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 137022879
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027057
ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 135628170
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022947
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137121292
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137171048
ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022736
ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085524
ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170951

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (CID 137022922) is ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)S/C1=N\C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is SUUITNLJZGJCMM-PEBYHUBMSA-N. The full InChI is InChI=1S/C31H28BrNO6S/c1-4-37-25-16-21(10-15-24(25)39-18-20-8-13-23(32)14-9-20)17-26-28(34)27(31(36)38-5-2)30(40-26)33-29(35)22-11-6-19(3)7-12-22/h6-17,34H,4-5,18H2,1-3H3/b26-17-,33-30-.
What are the key properties of ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 622.54 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137022922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).