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

C32H38N2O5S — CID 126086154

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

ethyl 2-[4-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetate (PubChem CID 126086154) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is ethyl 2-[4-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetate
• PubChem CID: 126086154
• Molecular Formula: C32H38N2O5S
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.25
• IUPAC Name: ethyl 2-[4-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1OCC
• InChI: InChI=1S/C32H38N2O5S/c1-6-37-26-17-21(13-16-25(26)39-20-28(35)38-7-2)19-33-31-29(30(36)34-23-11-9-8-10-12-23)24-15-14-22(32(3,4)5)18-27(24)40-31/h8-13,16-17,19,22H,6-7,14-15,18,20H2,1-5H3,(H,34,36)/t22-/m0/s1
• InChIKey: LXMMMMWRATYYMH-QFIPXVFZSA-N
• XLogP: 7.24
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	7.24
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 ethyl 2-[4-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[4-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetate (CID 126086154) is ethyl 2-[4-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetate is CCOC(=O)COc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1OCC.

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

The InChIKey is LXMMMMWRATYYMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-6-37-26-17-21(13-16-25(26)39-20-28(35)38-7-2)19-33-31-29(30(36)34-23-11-9-8-10-12-23)24-15-14-22(32(3,4)5)18-27(24)40-31/h8-13,16-17,19,22H,6-7,14-15,18,20H2,1-5H3,(H,34,36)/t22-/m0/s1.

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

ethyl 2-[4-[[(6S)-6-tert-butyl-3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetate has a molecular weight of 562.73 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 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-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 126086154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).