ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C25H28N2O4S — CID 137121033

IUPACethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(N(CC)CC)cc2OC)S/C1=N\c1ccccc1
InChIInChI=1S/C25H28N2O4S/c1-5-27(6-2)19-14-13-17(20(16-19)30-4)15-21-23(28)22(25(29)31-7-3)24(32-21)26-18-11-9-8-10-12-18/h8-16,28H,5-7H2,1-4H3/b21-15-,26-24-
InChIKeyGHLPDWUXKXTMIO-BNUIPMERSA-N
MW452.58 g/mol
LogP5.73
Rot. Bonds8

About ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137121033) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID137121033
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Nameethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(N(CC)CC)cc2OC)S/C1=N\c1ccccc1
InChIInChI=1S/C25H28N2O4S/c1-5-27(6-2)19-14-13-17(20(16-19)30-4)15-21-23(28)22(25(29)31-7-3)24(32-21)26-18-11-9-8-10-12-18/h8-16,28H,5-7H2,1-4H3/b21-15-,26-24-
InChIKeyGHLPDWUXKXTMIO-BNUIPMERSA-N
XLogP5.73
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135940328
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methoxyphenyl)iminothiophene-3-carboxylate
CID 135940312
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(3-methylphenyl)iminothiophene-3-carboxylate
CID 135940271
ethyl (5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940210
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135460041
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135451751
ethyl (5E)-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135940335
ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120718
ethyl (5E)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135578246
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136126
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137121033) is ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(N(CC)CC)cc2OC)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is GHLPDWUXKXTMIO-BNUIPMERSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-5-27(6-2)19-14-13-17(20(16-19)30-4)15-21-23(28)22(25(29)31-7-3)24(32-21)26-18-11-9-8-10-12-18/h8-16,28H,5-7H2,1-4H3/b21-15-,26-24-.
What are the key properties of ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137121033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).