ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate

C27H31NO4S — CID 139935806

About ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate

ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate (PubChem CID 139935806) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate
• PubChem CID: 139935806
• Molecular Formula: C27H31NO4S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.20
• IUPAC Name: ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate
• SMILES: CCOC(=O)C(Cc1cccc2cc(OCCN3CCSc4ccccc43)ccc12)OCC
• InChI: InChI=1S/C27H31NO4S/c1-3-30-25(27(29)31-4-2)19-21-9-7-8-20-18-22(12-13-23(20)21)32-16-14-28-15-17-33-26-11-6-5-10-24(26)28/h5-13,18,25H,3-4,14-17,19H2,1-2H3
• InChIKey: XZJRBFBDEBMMDT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate?

The IUPAC name of ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate (CID 139935806) is ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate.

What is the SMILES notation for ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate?

The canonical SMILES for ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate is CCOC(=O)C(Cc1cccc2cc(OCCN3CCSc4ccccc43)ccc12)OCC.

What is the InChIKey of ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate?

The InChIKey is XZJRBFBDEBMMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-3-30-25(27(29)31-4-2)19-21-9-7-8-20-18-22(12-13-23(20)21)32-16-14-28-15-17-33-26-11-6-5-10-24(26)28/h5-13,18,25H,3-4,14-17,19H2,1-2H3.

What are the key properties of ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate?

ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate has a molecular weight of 465.62 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoate is sourced from PubChem (CID 139935806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).