tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C22H27BrN2O4S — CID 135505988

About tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 135505988) has the molecular formula C22H27BrN2O4S and a molecular weight of 495.44 g/mol. Its IUPAC name is tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 135505988
• Molecular Formula: C22H27BrN2O4S
• Molecular Weight: 495.44 g/mol
• Exact Mass: 494.09
• IUPAC Name: tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O
• InChI: InChI=1S/C22H27BrN2O4S/c1-6-28-16-10-14(23)9-13(19(16)26)11-24-20-18(21(27)29-22(2,3)4)15-7-8-25(5)12-17(15)30-20/h9-11,26H,6-8,12H2,1-5H3/b24-11+
• InChIKey: OIZBHCABONWEMO-BHGWPJFGSA-N
• XLogP: 5.31
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.44
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 135505988) is tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O.

What is the InChIKey of tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is OIZBHCABONWEMO-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H27BrN2O4S/c1-6-28-16-10-14(23)9-13(19(16)26)11-24-20-18(21(27)29-22(2,3)4)15-7-8-25(5)12-17(15)30-20/h9-11,26H,6-8,12H2,1-5H3/b24-11+.

What are the key properties of tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 495.44 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 135505988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).