2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C39H38ClNO4S — CID 171918402

About 2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 171918402) has the molecular formula C39H38ClNO4S and a molecular weight of 652.26 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 171918402
• Molecular Formula: C39H38ClNO4S
• Molecular Weight: 652.26 g/mol
• Exact Mass: 651.22
• IUPAC Name: 2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2CC(COc1ccccc1)COc1cccc2ccsc12
• InChI: InChI=1S/C39H38ClNO4S/c40-31-10-7-11-32(24-31)41-39(37(42)43)19-17-38(18-20-39)30(23-29-8-4-5-14-34(29)38)22-27(25-44-33-12-2-1-3-13-33)26-45-35-15-6-9-28-16-21-46-36(28)35/h1-16,21,24,27,30,41H,17-20,22-23,25-26H2,(H,42,43)
• InChIKey: LHNKSFJXNVEKHC-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.26
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of 2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 171918402) is 2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for 2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for 2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2CC(COc1ccccc1)COc1cccc2ccsc12.

What is the InChIKey of 2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is LHNKSFJXNVEKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClNO4S/c40-31-10-7-11-32(24-31)41-39(37(42)43)19-17-38(18-20-39)30(23-29-8-4-5-14-34(29)38)22-27(25-44-33-12-2-1-3-13-33)26-45-35-15-6-9-28-16-21-46-36(28)35/h1-16,21,24,27,30,41H,17-20,22-23,25-26H2,(H,42,43).

What are the key properties of 2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 652.26 g/mol, XLogP of 9.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-benzothiophen-7-yloxymethyl)-3-phenoxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 171918402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).