2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid

C26H25NO8S — CID 137022879

About 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid

2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 137022879) has the molecular formula C26H25NO8S and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 137022879
• Molecular Formula: C26H25NO8S
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.13
• IUPAC Name: 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N\C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C26H25NO8S/c1-4-33-19-12-16(8-11-18(19)35-14-21(28)29)13-20-23(30)22(26(32)34-5-2)25(36-20)27-24(31)17-9-6-15(3)7-10-17/h6-13,30H,4-5,14H2,1-3H3,(H,28,29)/b20-13-,27-25-
• InChIKey: GKQVLXBNOHKGLY-RYQAEEHMSA-N
• XLogP: 4.56
• TPSA: 131.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid (CID 137022879) is 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N\C(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is GKQVLXBNOHKGLY-RYQAEEHMSA-N. The full InChI is InChI=1S/C26H25NO8S/c1-4-33-19-12-16(8-11-18(19)35-14-21(28)29)13-20-23(30)22(26(32)34-5-2)25(36-20)27-24(31)17-9-6-15(3)7-10-17/h6-13,30H,4-5,14H2,1-3H3,(H,28,29)/b20-13-,27-25-.

What are the key properties of 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?

2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 511.55 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 137022879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).