6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C29H32N2O6S — CID 172869487

About 6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 172869487) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 172869487
• Molecular Formula: C29H32N2O6S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.20
• IUPAC Name: 6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCOC(=O)c1c(/N=C/c2ccc(Oc3ccccc3)c(OC)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C29H32N2O6S/c1-6-35-27(32)25-21-14-15-31(28(33)37-29(2,3)4)18-24(21)38-26(25)30-17-19-12-13-22(23(16-19)34-5)36-20-10-8-7-9-11-20/h7-13,16-17H,6,14-15,18H2,1-5H3/b30-17+
• InChIKey: RHPCWNXDLIMDIO-OCSSWDANSA-N
• XLogP: 6.77
• TPSA: 86.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
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 6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The IUPAC name of 6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 172869487) is 6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

What is the SMILES notation for 6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The canonical SMILES for 6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)c1c(/N=C/c2ccc(Oc3ccccc3)c(OC)c2)sc2c1CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of 6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The InChIKey is RHPCWNXDLIMDIO-OCSSWDANSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-6-35-27(32)25-21-14-15-31(28(33)37-29(2,3)4)18-24(21)38-26(25)30-17-19-12-13-22(23(16-19)34-5)36-20-10-8-7-9-11-20/h7-13,16-17H,6,14-15,18H2,1-5H3/b30-17+.

What are the key properties of 6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 536.65 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-tert-butyl 3-O-ethyl 2-[(E)-(3-methoxy-4-phenoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 172869487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).