methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate

C25H29BrN2O4S — CID 126201076

About methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate

methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate (PubChem CID 126201076) has the molecular formula C25H29BrN2O4S and a molecular weight of 533.49 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate
• PubChem CID: 126201076
• Molecular Formula: C25H29BrN2O4S
• Molecular Weight: 533.49 g/mol
• Exact Mass: 532.10
• IUPAC Name: methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate
• SMILES: CCOc1cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(Br)c1OCC(=O)OC
• InChI: InChI=1S/C25H29BrN2O4S/c1-6-31-20-10-15(9-19(26)23(20)32-14-22(29)30-5)13-28-24-18(12-27)17-8-7-16(25(2,3)4)11-21(17)33-24/h9-10,13,16H,6-8,11,14H2,1-5H3/t16-/m1/s1
• InChIKey: CYGJQPNNIPRFCF-MRXNPFEDSA-N
• XLogP: 6.23
• TPSA: 80.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
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 methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate?

The IUPAC name of methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate (CID 126201076) is methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate.

What is the SMILES notation for methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate?

The canonical SMILES for methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate is CCOc1cc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(Br)c1OCC(=O)OC.

What is the InChIKey of methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate?

The InChIKey is CYGJQPNNIPRFCF-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29BrN2O4S/c1-6-31-20-10-15(9-19(26)23(20)32-14-22(29)30-5)13-28-24-18(12-27)17-8-7-16(25(2,3)4)11-21(17)33-24/h9-10,13,16H,6-8,11,14H2,1-5H3/t16-/m1/s1.

What are the key properties of methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate?

methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate has a molecular weight of 533.49 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-bromo-4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126201076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).