2-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetic acid

C24H28N2O4S — CID 126217439

About 2-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetic acid

2-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 126217439) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetic acid
• PubChem CID: 126217439
• Molecular Formula: C24H28N2O4S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.18
• IUPAC Name: 2-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetic acid
• SMILES: CCOc1cccc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1OCC(=O)O
• InChI: InChI=1S/C24H28N2O4S/c1-5-29-19-8-6-7-15(22(19)30-14-21(27)28)13-26-23-18(12-25)17-10-9-16(24(2,3)4)11-20(17)31-23/h6-8,13,16H,5,9-11,14H2,1-4H3,(H,27,28)/t16-/m0/s1
• InChIKey: NCVDGPGXDAUTEP-INIZCTEOSA-N
• XLogP: 5.38
• TPSA: 91.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetic acid (CID 126217439) is 2-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetic acid is CCOc1cccc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1OCC(=O)O.

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

The InChIKey is NCVDGPGXDAUTEP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-5-29-19-8-6-7-15(22(19)30-14-21(27)28)13-26-23-18(12-25)17-10-9-16(24(2,3)4)11-20(17)31-23/h6-8,13,16H,5,9-11,14H2,1-4H3,(H,27,28)/t16-/m0/s1.

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

2-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 440.57 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 126217439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).