(2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C33H35ClN2O3S — CID 171918434

About (2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 171918434) has the molecular formula C33H35ClN2O3S and a molecular weight of 575.17 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 171918434
• Molecular Formula: C33H35ClN2O3S
• Molecular Weight: 575.17 g/mol
• Exact Mass: 574.21
• IUPAC Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: CC[C@@H](COc1ccnc2ccsc12)C[C@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C33H35ClN2O3S/c1-2-22(21-39-29-10-16-35-28-11-17-40-30(28)29)18-24-19-23-6-3-4-9-27(23)32(24)12-14-33(15-13-32,31(37)38)36-26-8-5-7-25(34)20-26/h3-11,16-17,20,22,24,36H,2,12-15,18-19,21H2,1H3,(H,37,38)/t22-,24+,32?,33?/m1/s1
• InChIKey: WQOSIWNBBFNIIC-GQQNEFLKSA-N
• XLogP: 8.36
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.17
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 171918434) is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is CC[C@@H](COc1ccnc2ccsc12)C[C@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

What is the InChIKey of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is WQOSIWNBBFNIIC-GQQNEFLKSA-N. The full InChI is InChI=1S/C33H35ClN2O3S/c1-2-22(21-39-29-10-16-35-28-11-17-40-30(28)29)18-24-19-23-6-3-4-9-27(23)32(24)12-14-33(15-13-32,31(37)38)36-26-8-5-7-25(34)20-26/h3-11,16-17,20,22,24,36H,2,12-15,18-19,21H2,1H3,(H,37,38)/t22-,24+,32?,33?/m1/s1.

What are the key properties of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 575.17 g/mol, XLogP of 8.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-(thieno[3,2-b]pyridin-7-yloxymethyl)butyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 171918434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).