(7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid

C26H28ClN3O5S2 — CID 170428859

About (7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid

(7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid (PubChem CID 170428859) has the molecular formula C26H28ClN3O5S2 and a molecular weight of 562.11 g/mol. Its IUPAC name is (7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid
• PubChem CID: 170428859
• Molecular Formula: C26H28ClN3O5S2
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.12
• IUPAC Name: (7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid
• SMILES: CS(=O)(=O)OCc1cc2nccc(-c3cc(Cl)cc4c3N([C@@H]3CN(C(=O)O)C5(CCC5)C3)CCC4)c2s1
• InChI: InChI=1S/C26H28ClN3O5S2/c1-37(33,34)35-15-19-12-22-24(36-19)20(5-8-28-22)21-11-17(27)10-16-4-2-9-29(23(16)21)18-13-26(6-3-7-26)30(14-18)25(31)32/h5,8,10-12,18H,2-4,6-7,9,13-15H2,1H3,(H,31,32)/t18-/m0/s1
• InChIKey: RDTQMANNHCBKLO-SFHVURJKSA-N
• XLogP: 5.52
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid?

The IUPAC name of (7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid (CID 170428859) is (7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid.

What is the SMILES notation for (7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid?

The canonical SMILES for (7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid is CS(=O)(=O)OCc1cc2nccc(-c3cc(Cl)cc4c3N([C@@H]3CN(C(=O)O)C5(CCC5)C3)CCC4)c2s1.

What is the InChIKey of (7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid?

The InChIKey is RDTQMANNHCBKLO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28ClN3O5S2/c1-37(33,34)35-15-19-12-22-24(36-19)20(5-8-28-22)21-11-17(27)10-16-4-2-9-29(23(16)21)18-13-26(6-3-7-26)30(14-18)25(31)32/h5,8,10-12,18H,2-4,6-7,9,13-15H2,1H3,(H,31,32)/t18-/m0/s1.

What are the key properties of (7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid?

(7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 562.11 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[6-chloro-8-[2-(methylsulfonyloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-5-azaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 170428859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).