methyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate

C25H29IN2O4S — CID 126212123

About methyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate

methyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 126212123) has the molecular formula C25H29IN2O4S and a molecular weight of 580.49 g/mol. Its IUPAC name is methyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate
• PubChem CID: 126212123
• Molecular Formula: C25H29IN2O4S
• Molecular Weight: 580.49 g/mol
• Exact Mass: 580.09
• IUPAC Name: methyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate
• SMILES: CCOc1cc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C25H29IN2O4S/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-/m0/s1
• InChIKey: QUVKVFGYYQFMTB-INIZCTEOSA-N
• XLogP: 6.08
• 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	580.49
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate?

The IUPAC name of methyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate (CID 126212123) is methyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate.

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

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

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

The InChIKey is QUVKVFGYYQFMTB-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29IN2O4S/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-/m0/s1.

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

methyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 580.49 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 126212123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).