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

C32H33ClN2O3S — CID 164583211

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

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164583211) has the molecular formula C32H33ClN2O3S and a molecular weight of 561.15 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 164583211
• Molecular Formula: C32H33ClN2O3S
• Molecular Weight: 561.15 g/mol
• Exact Mass: 560.19
• IUPAC Name: (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2sccc12)C[C@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2
• InChI: InChI=1S/C32H33ClN2O3S/c1-21(20-38-28-9-15-34-29-26(28)10-16-39-29)17-23-18-22-5-2-3-8-27(22)31(23)11-13-32(14-12-31,30(36)37)35-25-7-4-6-24(33)19-25/h2-10,15-16,19,21,23,35H,11-14,17-18,20H2,1H3,(H,36,37)/t21-,23+,31?,32?/m1/s1
• InChIKey: CFBAGWRIWLEODC-XUVDUZBSSA-N
• XLogP: 7.97
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.15
LogP ≤ 5	7.97
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-methyl-3-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164583211) is (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

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

The canonical SMILES for (2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2sccc12)C[C@H]1Cc2ccccc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2.

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

The InChIKey is CFBAGWRIWLEODC-XUVDUZBSSA-N. The full InChI is InChI=1S/C32H33ClN2O3S/c1-21(20-38-28-9-15-34-29-26(28)10-16-39-29)17-23-18-22-5-2-3-8-27(22)31(23)11-13-32(14-12-31,30(36)37)35-25-7-4-6-24(33)19-25/h2-10,15-16,19,21,23,35H,11-14,17-18,20H2,1H3,(H,36,37)/t21-,23+,31?,32?/m1/s1.

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

(2S)-1'-(3-chloroanilino)-2-[(2R)-2-methyl-3-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 561.15 g/mol, XLogP of 7.97, 8 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-methyl-3-thieno[2,3-b]pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164583211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).