ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate

C21H24N2O4S — CID 137027007

IUPACethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(N3CCCC3)cc2)S/C1=N\C(=O)CC
InChIInChI=1S/C21H24N2O4S/c1-3-17(24)22-20-18(21(26)27-4-2)19(25)16(28-20)13-14-7-9-15(10-8-14)23-11-5-6-12-23/h7-10,13,25H,3-6,11-12H2,1-2H3/b16-13-,22-20-
InChIKeyYWJYKECVTWXTRD-JBBBKHMRSA-N
MW400.50 g/mol
LogP4.08
Rot. Bonds5

About ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 137027007) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate
PubChem CID137027007
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(N3CCCC3)cc2)S/C1=N\C(=O)CC
InChIInChI=1S/C21H24N2O4S/c1-3-17(24)22-20-18(21(26)27-4-2)19(25)16(28-20)13-14-7-9-15(10-8-14)23-11-5-6-12-23/h7-10,13,25H,3-6,11-12H2,1-2H3/b16-13-,22-20-
InChIKeyYWJYKECVTWXTRD-JBBBKHMRSA-N
XLogP4.08
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (5Z)-5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085947
ethyl (5Z)-5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027117
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 137026960
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137085565
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027458
ethyl (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027164
ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137086108
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137027267
ethyl (5Z)-2-butanoylimino-4-hydroxy-5-[(4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137086054
ethyl (5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085515
ethyl (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027057
ethyl (5Z)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085569

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate (CID 137027007) is ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(N3CCCC3)cc2)S/C1=N\C(=O)CC.
What is the InChIKey of ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is YWJYKECVTWXTRD-JBBBKHMRSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-17(24)22-20-18(21(26)27-4-2)19(25)16(28-20)13-14-7-9-15(10-8-14)23-11-5-6-12-23/h7-10,13,25H,3-6,11-12H2,1-2H3/b16-13-,22-20-.
What are the key properties of ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-2-propanoylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 137027007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).