ethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate

C26H25NO6S — CID 135494693

IUPACethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESC#CCOc1ccc(/C=C2\S/C(=N\c3ccc(OCC)cc3)C(C(=O)OCC)=C2O)cc1OC
InChIInChI=1S/C26H25NO6S/c1-5-14-33-20-13-8-17(15-21(20)30-4)16-22-24(28)23(26(29)32-7-3)25(34-22)27-18-9-11-19(12-10-18)31-6-2/h1,8-13,15-16,28H,6-7,14H2,2-4H3/b22-16-,27-25-
InChIKeyAVHLVDXQHCBUPB-ZOBKUTJXSA-N
MW479.55 g/mol
LogP5.30
Rot. Bonds9

About ethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate

ethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135494693) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is ethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135494693
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Nameethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESC#CCOc1ccc(/C=C2\S/C(=N\c3ccc(OCC)cc3)C(C(=O)OCC)=C2O)cc1OC
InChIInChI=1S/C26H25NO6S/c1-5-14-33-20-13-8-17(15-21(20)30-4)16-22-24(28)23(26(29)32-7-3)25(34-22)27-18-9-11-19(12-10-18)31-6-2/h1,8-13,15-16,28H,6-7,14H2,2-4H3/b22-16-,27-25-
InChIKeyAVHLVDXQHCBUPB-ZOBKUTJXSA-N
XLogP5.30
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate (CID 135494693) is ethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate is C#CCOc1ccc(/C=C2\S/C(=N\c3ccc(OCC)cc3)C(C(=O)OCC)=C2O)cc1OC.
What is the InChIKey of ethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is AVHLVDXQHCBUPB-ZOBKUTJXSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-5-14-33-20-13-8-17(15-21(20)30-4)16-22-24(28)23(26(29)32-7-3)25(34-22)27-18-9-11-19(12-10-18)31-6-2/h1,8-13,15-16,28H,6-7,14H2,2-4H3/b22-16-,27-25-.
What are the key properties of ethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate?
ethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 479.55 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135494693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).