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

C28H26N2O4S — CID 137170701

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

ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate (PubChem CID 137170701) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate
• PubChem CID: 137170701
• Molecular Formula: C28H26N2O4S
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.16
• IUPAC Name: ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-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)c3ccccc3C)C(C(=O)OCC)=C2O)c2ccccc21
• InChI: InChI=1S/C28H26N2O4S/c1-5-15-30-18(4)21(20-13-9-10-14-22(20)30)16-23-25(31)24(28(33)34-6-2)27(35-23)29-26(32)19-12-8-7-11-17(19)3/h5,7-14,16,31H,1,6,15H2,2-4H3/b23-16-,29-27-
• InChIKey: WUVZIAAMUCISNJ-SWERBRGPSA-N
• XLogP: 6.15
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	6.15
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)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate (CID 137170701) is ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-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)c3ccccc3C)C(C(=O)OCC)=C2O)c2ccccc21.

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

The InChIKey is WUVZIAAMUCISNJ-SWERBRGPSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-5-15-30-18(4)21(20-13-9-10-14-22(20)30)16-23-25(31)24(28(33)34-6-2)27(35-23)29-26(32)19-12-8-7-11-17(19)3/h5,7-14,16,31H,1,6,15H2,2-4H3/b23-16-,29-27-.

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

ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 6.15, 6 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-(2-methylbenzoyl)imino-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 137170701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).