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

C26H29ClFN3O3S — CID 164871891

About tert-butyl (3S)-3-[6-chloro-8-[3-fluoro-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-[3-fluoro-2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 164871891) has the molecular formula C26H29ClFN3O3S and a molecular weight of 518.05 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-chloro-8-[3-fluoro-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-[3-fluoro-2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164871891
• Molecular Formula: C26H29ClFN3O3S
• Molecular Weight: 518.05 g/mol
• Exact Mass: 517.16
• IUPAC Name: tert-butyl (3S)-3-[6-chloro-8-[3-fluoro-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(-c4ccnc5c(F)c(CO)sc45)c32)C1
• InChI: InChI=1S/C26H29ClFN3O3S/c1-26(2,3)34-25(33)30-10-7-17(13-30)31-9-4-5-15-11-16(27)12-19(23(15)31)18-6-8-29-22-21(28)20(14-32)35-24(18)22/h6,8,11-12,17,32H,4-5,7,9-10,13-14H2,1-3H3/t17-/m0/s1
• InChIKey: UPMMYFHLULRDAL-KRWDZBQOSA-N
• XLogP: 6.01
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.05
LogP ≤ 5	6.01
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-[3-fluoro-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-[3-fluoro-2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate (CID 164871891) is tert-butyl (3S)-3-[6-chloro-8-[3-fluoro-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-[3-fluoro-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-[3-fluoro-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(-c4ccnc5c(F)c(CO)sc45)c32)C1.

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

The InChIKey is UPMMYFHLULRDAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29ClFN3O3S/c1-26(2,3)34-25(33)30-10-7-17(13-30)31-9-4-5-15-11-16(27)12-19(23(15)31)18-6-8-29-22-21(28)20(14-32)35-24(18)22/h6,8,11-12,17,32H,4-5,7,9-10,13-14H2,1-3H3/t17-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[6-chloro-8-[3-fluoro-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-[3-fluoro-2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 518.05 g/mol, XLogP of 6.01, 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-[3-fluoro-2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164871891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).