ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate

C18H21NO4S — CID 136613805

IUPACethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate
SMILESC=C(CCc1cccc(/N=C2\SCC(O)=C2C(=O)OCC)c1)OC
InChIInChI=1S/C18H21NO4S/c1-4-23-18(21)16-15(20)11-24-17(16)19-14-7-5-6-13(10-14)9-8-12(2)22-3/h5-7,10,20H,2,4,8-9,11H2,1,3H3/b19-17-
InChIKeyFRBJZWYKWQVDQJ-ZPHPHTNESA-N
MW347.44 g/mol
LogP3.93
Rot. Bonds7

About ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate

ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate (PubChem CID 136613805) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate
PubChem CID136613805
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nameethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate
SMILESC=C(CCc1cccc(/N=C2\SCC(O)=C2C(=O)OCC)c1)OC
InChIInChI=1S/C18H21NO4S/c1-4-23-18(21)16-15(20)11-24-17(16)19-14-7-5-6-13(10-14)9-8-12(2)22-3/h5-7,10,20H,2,4,8-9,11H2,1,3H3/b19-17-
InChIKeyFRBJZWYKWQVDQJ-ZPHPHTNESA-N
XLogP3.93
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(3,5-dimethylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
CID 135776300
ethyl 5-(2-fluorophenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
CID 135908799
ethyl 5-(4-chloro-2-methylphenyl)imino-3-hydroxy-2H-thiophene-4-carboxylate
CID 135776304
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136331
ethyl 4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 171136283
ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478950
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478951
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate
CID 135940312
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
ethyl (5Z)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135500827

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate?
The IUPAC name of ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate (CID 136613805) is ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate is C=C(CCc1cccc(/N=C2\SCC(O)=C2C(=O)OCC)c1)OC.
What is the InChIKey of ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate?
The InChIKey is FRBJZWYKWQVDQJ-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H21NO4S/c1-4-23-18(21)16-15(20)11-24-17(16)19-14-7-5-6-13(10-14)9-8-12(2)22-3/h5-7,10,20H,2,4,8-9,11H2,1,3H3/b19-17-.
What are the key properties of ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate?
ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-[3-(3-methoxybut-3-enyl)phenyl]imino-2H-thiophene-4-carboxylate is sourced from PubChem (CID 136613805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).