methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

C32H33ClN2O3S — CID 164582392

About methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (PubChem CID 164582392) has the molecular formula C32H33ClN2O3S and a molecular weight of 561.15 g/mol. Its IUPAC name is methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
• PubChem CID: 164582392
• Molecular Formula: C32H33ClN2O3S
• Molecular Weight: 561.15 g/mol
• Exact Mass: 560.19
• IUPAC Name: methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1C[C@@H]2CCCOc1ccnc2ccsc12
• InChI: InChI=1S/C32H33ClN2O3S/c1-37-30(36)32(35-25-9-4-8-24(33)21-25)15-13-31(14-16-32)23(20-22-6-2-3-10-26(22)31)7-5-18-38-28-11-17-34-27-12-19-39-29(27)28/h2-4,6,8-12,17,19,21,23,35H,5,7,13-16,18,20H2,1H3/t23-,31?,32?/m0/s1
• InChIKey: AYERCXYZZHEYIY-RLNLBNDISA-N
• XLogP: 7.82
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.15
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The IUPAC name of methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (CID 164582392) is methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

What is the SMILES notation for methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The canonical SMILES for methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1C[C@@H]2CCCOc1ccnc2ccsc12.

What is the InChIKey of methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The InChIKey is AYERCXYZZHEYIY-RLNLBNDISA-N. The full InChI is InChI=1S/C32H33ClN2O3S/c1-37-30(36)32(35-25-9-4-8-24(33)21-25)15-13-31(14-16-32)23(20-22-6-2-3-10-26(22)31)7-5-18-38-28-11-17-34-27-12-19-39-29(27)28/h2-4,6,8-12,17,19,21,23,35H,5,7,13-16,18,20H2,1H3/t23-,31?,32?/m0/s1.

What are the key properties of methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate has a molecular weight of 561.15 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1'-(3-chloroanilino)-2-(3-thieno[3,2-b]pyridin-7-yloxypropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 164582392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).