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

C25H30N2O4S — CID 126096460

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

ethyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetate (PubChem CID 126096460) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is ethyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetate
• PubChem CID: 126096460
• Molecular Formula: C25H30N2O4S
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.19
• IUPAC Name: ethyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OC
• InChI: InChI=1S/C25H30N2O4S/c1-6-30-23(28)15-31-20-10-7-16(11-21(20)29-5)14-27-24-19(13-26)18-9-8-17(25(2,3)4)12-22(18)32-24/h7,10-11,14,17H,6,8-9,12,15H2,1-5H3/t17-/m0/s1
• InChIKey: KYERXXOALBMOKW-KRWDZBQOSA-N
• XLogP: 5.47
• TPSA: 80.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	5.47
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 ethyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetate (CID 126096460) is ethyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OC.

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

The InChIKey is KYERXXOALBMOKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-6-30-23(28)15-31-20-10-7-16(11-21(20)29-5)14-27-24-19(13-26)18-9-8-17(25(2,3)4)12-22(18)32-24/h7,10-11,14,17H,6,8-9,12,15H2,1-5H3/t17-/m0/s1.

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

ethyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetate has a molecular weight of 454.59 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126096460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).