ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate

C30H28INO6S — CID 137027455

IUPACethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(I)c(OCc3cccc4ccccc34)c(OCC)c2)S/C1=N\C(=O)CC
InChIInChI=1S/C30H28INO6S/c1-4-25(33)32-29-26(30(35)37-6-3)27(34)24(39-29)16-18-14-22(31)28(23(15-18)36-5-2)38-17-20-12-9-11-19-10-7-8-13-21(19)20/h7-16,34H,4-6,17H2,1-3H3/b24-16-,32-29-
InChIKeyKWQQWQAQMMWLOC-XXGXLLGDSA-N
MW657.53 g/mol
LogP7.22
Rot. Bonds9

About ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (PubChem CID 137027455) has the molecular formula C30H28INO6S and a molecular weight of 657.53 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
PubChem CID137027455
Molecular FormulaC30H28INO6S
Molecular Weight657.53 g/mol
Exact Mass657.07
IUPAC Nameethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(I)c(OCc3cccc4ccccc34)c(OCC)c2)S/C1=N\C(=O)CC
InChIInChI=1S/C30H28INO6S/c1-4-25(33)32-29-26(30(35)37-6-3)27(34)24(39-29)16-18-14-22(31)28(23(15-18)36-5-2)38-17-20-12-9-11-19-10-7-8-13-21(19)20/h7-16,34H,4-6,17H2,1-3H3/b24-16-,32-29-
InChIKeyKWQQWQAQMMWLOC-XXGXLLGDSA-N
XLogP7.22
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.53
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022554
ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027234
ethyl (5Z)-2-benzoylimino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170638
ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027337
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120730
ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170551
ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135496725
ethyl (5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137026970
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137027267
ethyl (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137023031
ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641628
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170399

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate (CID 137027455) is ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(I)c(OCc3cccc4ccccc34)c(OCC)c2)S/C1=N\C(=O)CC.
What is the InChIKey of ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
The InChIKey is KWQQWQAQMMWLOC-XXGXLLGDSA-N. The full InChI is InChI=1S/C30H28INO6S/c1-4-25(33)32-29-26(30(35)37-6-3)27(34)24(39-29)16-18-14-22(31)28(23(15-18)36-5-2)38-17-20-12-9-11-19-10-7-8-13-21(19)20/h7-16,34H,4-6,17H2,1-3H3/b24-16-,32-29-.
What are the key properties of ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate has a molecular weight of 657.53 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate is sourced from PubChem (CID 137027455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).