ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate

C27H24N2O4S — CID 137170566

About ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate

ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate (PubChem CID 137170566) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate
• PubChem CID: 137170566
• Molecular Formula: C27H24N2O4S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.15
• IUPAC Name: ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate
• SMILES: C=CCn1c(C)c(/C=C2\S/C(=N\C(=O)c3ccccc3)C(C(=O)OCC)=C2O)c2ccccc21
• InChI: InChI=1S/C27H24N2O4S/c1-4-15-29-17(3)20(19-13-9-10-14-21(19)29)16-22-24(30)23(27(32)33-5-2)26(34-22)28-25(31)18-11-7-6-8-12-18/h4,6-14,16,30H,1,5,15H2,2-3H3/b22-16-,28-26-
• InChIKey: FELIKZVSKZWGFE-VKUORVKCSA-N
• XLogP: 5.84
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate (CID 137170566) is ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate is C=CCn1c(C)c(/C=C2\S/C(=N\C(=O)c3ccccc3)C(C(=O)OCC)=C2O)c2ccccc21.

What is the InChIKey of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate?

The InChIKey is FELIKZVSKZWGFE-VKUORVKCSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-4-15-29-17(3)20(19-13-9-10-14-21(19)29)16-22-24(30)23(27(32)33-5-2)26(34-22)28-25(31)18-11-7-6-8-12-18/h4,6-14,16,30H,1,5,15H2,2-3H3/b22-16-,28-26-.

What are the key properties of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate?

ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate has a molecular weight of 472.57 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 137170566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).