2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C38H47ClN2O4SSi — CID 175964310

About 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 175964310) has the molecular formula C38H47ClN2O4SSi and a molecular weight of 691.41 g/mol. Its IUPAC name is 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 175964310
• Molecular Formula: C38H47ClN2O4SSi
• Molecular Weight: 691.41 g/mol
• Exact Mass: 690.27
• IUPAC Name: 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: CC(C)(C)[Si](C)(C)OCC(COc1ccnc2ccsc12)CC1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C38H47ClN2O4SSi/c1-36(2,3)47(4,5)45-25-26(24-44-33-13-19-40-32-14-20-46-34(32)33)21-28-22-27-9-6-7-12-31(27)37(28)15-17-38(18-16-37,35(42)43)41-30-11-8-10-29(39)23-30/h6-14,19-20,23,26,28,41H,15-18,21-22,24-25H2,1-5H3,(H,42,43)
• InChIKey: CQTPORBWYGBWNT-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.41
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 175964310) is 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is CC(C)(C)[Si](C)(C)OCC(COc1ccnc2ccsc12)CC1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is CQTPORBWYGBWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN2O4SSi/c1-36(2,3)47(4,5)45-25-26(24-44-33-13-19-40-32-14-20-46-34(32)33)21-28-22-27-9-6-7-12-31(27)37(28)15-17-38(18-16-37,35(42)43)41-30-11-8-10-29(39)23-30/h6-14,19-20,23,26,28,41H,15-18,21-22,24-25H2,1-5H3,(H,42,43).

What are the key properties of 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 691.41 g/mol, XLogP of 9.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-thieno[3,2-b]pyridin-7-yloxypropyl]-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 175964310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).