tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate

C26H30ClN3O3S — CID 164871651

About tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 164871651) has the molecular formula C26H30ClN3O3S and a molecular weight of 500.06 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164871651
• Molecular Formula: C26H30ClN3O3S
• Molecular Weight: 500.06 g/mol
• Exact Mass: 499.17
• IUPAC Name: tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO)sc45)c32)C1
• InChI: InChI=1S/C26H30ClN3O3S/c1-26(2,3)33-25(32)29-10-7-18(14-29)30-9-4-5-16-11-17(27)12-21(23(16)30)20-6-8-28-22-13-19(15-31)34-24(20)22/h6,8,11-13,18,31H,4-5,7,9-10,14-15H2,1-3H3/t18-/m0/s1
• InChIKey: QZMJVXBMKYFHLW-SFHVURJKSA-N
• XLogP: 5.87
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.06
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate (CID 164871651) is tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO)sc45)c32)C1.

What is the InChIKey of tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is QZMJVXBMKYFHLW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30ClN3O3S/c1-26(2,3)33-25(32)29-10-7-18(14-29)30-9-4-5-16-11-17(27)12-21(23(16)30)20-6-8-28-22-13-19(15-31)34-24(20)22/h6,8,11-13,18,31H,4-5,7,9-10,14-15H2,1-3H3/t18-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 500.06 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164871651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).