ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate

C27H30N2O6S — CID 126089023

About ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate

ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate (PubChem CID 126089023) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126089023
• Molecular Formula: C27H30N2O6S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.18
• IUPAC Name: ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OCC
• InChI: InChI=1S/C27H30N2O6S/c1-3-32-22-14-18(11-12-21(22)35-17-24(30)33-4-2)15-29-27-25(20-9-5-6-10-23(20)36-27)26(31)28-16-19-8-7-13-34-19/h7-8,11-15H,3-6,9-10,16-17H2,1-2H3,(H,28,31)
• InChIKey: QQDRHORJLVOHGH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate (CID 126089023) is ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate is CCOC(=O)COc1ccc(C=Nc2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OCC.

What is the InChIKey of ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate?

The InChIKey is QQDRHORJLVOHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-3-32-22-14-18(11-12-21(22)35-17-24(30)33-4-2)15-29-27-25(20-9-5-6-10-23(20)36-27)26(31)28-16-19-8-7-13-34-19/h7-8,11-15H,3-6,9-10,16-17H2,1-2H3,(H,28,31).

What are the key properties of ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate?

ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate has a molecular weight of 510.61 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-ethoxy-4-[[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126089023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).