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

C31H37ClFN3O4S — CID 171574982

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

tert-butyl (3S)-3-[6-chloro-8-[6-fluoro-2-(oxan-2-yloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 171574982) has the molecular formula C31H37ClFN3O4S and a molecular weight of 602.17 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-chloro-8-[6-fluoro-2-(oxan-2-yloxymethyl)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-[6-fluoro-2-(oxan-2-yloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 171574982
• Molecular Formula: C31H37ClFN3O4S
• Molecular Weight: 602.17 g/mol
• Exact Mass: 601.22
• IUPAC Name: tert-butyl (3S)-3-[6-chloro-8-[6-fluoro-2-(oxan-2-yloxymethyl)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(-c4c(F)cnc5cc(COC6CCCCO6)sc45)c32)C1
• InChI: InChI=1S/C31H37ClFN3O4S/c1-31(2,3)40-30(37)35-11-9-21(17-35)36-10-6-7-19-13-20(32)14-23(28(19)36)27-24(33)16-34-25-15-22(41-29(25)27)18-39-26-8-4-5-12-38-26/h13-16,21,26H,4-12,17-18H2,1-3H3/t21-,26?/m0/s1
• InChIKey: HWSCBERFDBFXQN-GVNKFJBHSA-N
• XLogP: 7.56
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.17
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-chloro-8-[6-fluoro-2-(oxan-2-yloxymethyl)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-[6-fluoro-2-(oxan-2-yloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate (CID 171574982) is tert-butyl (3S)-3-[6-chloro-8-[6-fluoro-2-(oxan-2-yloxymethyl)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-[6-fluoro-2-(oxan-2-yloxymethyl)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-[6-fluoro-2-(oxan-2-yloxymethyl)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(-c4c(F)cnc5cc(COC6CCCCO6)sc45)c32)C1.

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

The InChIKey is HWSCBERFDBFXQN-GVNKFJBHSA-N. The full InChI is InChI=1S/C31H37ClFN3O4S/c1-31(2,3)40-30(37)35-11-9-21(17-35)36-10-6-7-19-13-20(32)14-23(28(19)36)27-24(33)16-34-25-15-22(41-29(25)27)18-39-26-8-4-5-12-38-26/h13-16,21,26H,4-12,17-18H2,1-3H3/t21-,26?/m0/s1.

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

tert-butyl (3S)-3-[6-chloro-8-[6-fluoro-2-(oxan-2-yloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 602.17 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[6-chloro-8-[6-fluoro-2-(oxan-2-yloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171574982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).