ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate

C26H23IN2O5S — CID 137027410

IUPACethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2ccc(OCc3ccccc3C#N)c(I)c2)C(O)=C1C(=O)OCC
InChIInChI=1S/C26H23IN2O5S/c1-3-7-22(30)29-25-23(26(32)33-4-2)24(31)21(35-25)13-16-10-11-20(19(27)12-16)34-15-18-9-6-5-8-17(18)14-28/h5-6,8-13,31H,3-4,7,15H2,1-2H3/b21-13-,29-25-
InChIKeyLSGXHDOJDFIGJM-OGKQLAPOSA-N
MW602.45 g/mol
LogP5.93
Rot. Bonds8

About ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137027410) has the molecular formula C26H23IN2O5S and a molecular weight of 602.45 g/mol. Its IUPAC name is ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID137027410
Molecular FormulaC26H23IN2O5S
Molecular Weight602.45 g/mol
Exact Mass602.04
IUPAC Nameethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCCC(=O)/N=C1\S/C(=C\c2ccc(OCc3ccccc3C#N)c(I)c2)C(O)=C1C(=O)OCC
InChIInChI=1S/C26H23IN2O5S/c1-3-7-22(30)29-25-23(26(32)33-4-2)24(31)21(35-25)13-16-10-11-20(19(27)12-16)34-15-18-9-6-5-8-17(18)14-28/h5-6,8-13,31H,3-4,7,15H2,1-2H3/b21-13-,29-25-
InChIKeyLSGXHDOJDFIGJM-OGKQLAPOSA-N
XLogP5.93
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.45
LogP ≤ 55.93
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'}

Analyze ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022883
ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085560
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 137026960
ethyl (5Z)-2-butanoylimino-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086139
ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137085524
ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137171105
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137137987
ethyl (5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
CID 137027379
ethyl (5Z)-2-butanoylimino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027343
2-[4-[(Z)-(5-butanoylimino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 137027287
ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027337
ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022671

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137027410) is ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCCC(=O)/N=C1\S/C(=C\c2ccc(OCc3ccccc3C#N)c(I)c2)C(O)=C1C(=O)OCC.
What is the InChIKey of ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is LSGXHDOJDFIGJM-OGKQLAPOSA-N. The full InChI is InChI=1S/C26H23IN2O5S/c1-3-7-22(30)29-25-23(26(32)33-4-2)24(31)21(35-25)13-16-10-11-20(19(27)12-16)34-15-18-9-6-5-8-17(18)14-28/h5-6,8-13,31H,3-4,7,15H2,1-2H3/b21-13-,29-25-.
What are the key properties of ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 602.45 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-butanoylimino-5-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137027410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).