ethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C30H25ClN2O4S — CID 137130925

IUPACethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)S/C1=N\c1ccccc1
InChIInChI=1S/C30H25ClN2O4S/c1-2-36-30(35)27-28(34)26(38-29(27)32-22-8-4-3-5-9-22)18-20-19-33(25-11-7-6-10-24(20)25)16-17-37-23-14-12-21(31)13-15-23/h3-15,18-19,34H,2,16-17H2,1H3/b26-18-,32-29-
InChIKeySSFHRLXCHUHINO-HNMAGBENSA-N
MW545.06 g/mol
LogP7.57
Rot. Bonds8

About ethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137130925) has the molecular formula C30H25ClN2O4S and a molecular weight of 545.06 g/mol. Its IUPAC name is ethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID137130925
Molecular FormulaC30H25ClN2O4S
Molecular Weight545.06 g/mol
Exact Mass544.12
IUPAC Nameethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)S/C1=N\c1ccccc1
InChIInChI=1S/C30H25ClN2O4S/c1-2-36-30(35)27-28(34)26(38-29(27)32-22-8-4-3-5-9-22)18-20-19-33(25-11-7-6-10-24(20)25)16-17-37-23-14-12-21(31)13-15-23/h3-15,18-19,34H,2,16-17H2,1H3/b26-18-,32-29-
InChIKeySSFHRLXCHUHINO-HNMAGBENSA-N
XLogP7.57
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.06
LogP ≤ 57.57
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

ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137131086
ethyl (5Z)-5-[[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 137130717
ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137131222
ethyl (5Z)-5-[[5-bromo-1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 137124627
ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(cyclopropylamino)-2-oxoethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135478915
ethyl (5Z)-5-[[5-bromo-1-[2-(3,4-dimethylphenoxy)ethyl]indol-3-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 137126885
ethyl (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 137130911
ethyl (5Z)-4-hydroxy-5-[[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 137130946
ethyl (5Z)-5-[[5-bromo-1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 137065347
ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133
ethyl (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137126763
ethyl (5E)-4-hydroxy-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 136806325

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137130925) is ethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CCOc3ccc(Cl)cc3)c3ccccc23)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is SSFHRLXCHUHINO-HNMAGBENSA-N. The full InChI is InChI=1S/C30H25ClN2O4S/c1-2-36-30(35)27-28(34)26(38-29(27)32-22-8-4-3-5-9-22)18-20-19-33(25-11-7-6-10-24(20)25)16-17-37-23-14-12-21(31)13-15-23/h3-15,18-19,34H,2,16-17H2,1H3/b26-18-,32-29-.
What are the key properties of ethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 545.06 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137130925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).