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

C28H34ClN3O3S — CID 164871605

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

tert-butyl (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylate (PubChem CID 164871605) has the molecular formula C28H34ClN3O3S and a molecular weight of 528.12 g/mol. Its IUPAC name is tert-butyl (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylate
• PubChem CID: 164871605
• Molecular Formula: C28H34ClN3O3S
• Molecular Weight: 528.12 g/mol
• Exact Mass: 527.20
• IUPAC Name: tert-butyl (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO)sc45)c32)CC1
• InChI: InChI=1S/C28H34ClN3O3S/c1-28(2,3)35-27(34)31-11-5-7-20(9-13-31)32-12-4-6-18-14-19(29)15-23(25(18)32)22-8-10-30-24-16-21(17-33)36-26(22)24/h8,10,14-16,20,33H,4-7,9,11-13,17H2,1-3H3/t20-/m0/s1
• InChIKey: WHBMOKVXCKKYBO-FQEVSTJZSA-N
• XLogP: 6.65
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.12
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylate (CID 164871605) is tert-butyl (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylate.

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

The canonical SMILES for tert-butyl (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](N2CCCc3cc(Cl)cc(-c4ccnc5cc(CO)sc45)c32)CC1.

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

The InChIKey is WHBMOKVXCKKYBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34ClN3O3S/c1-28(2,3)35-27(34)31-11-5-7-20(9-13-31)32-12-4-6-18-14-19(29)15-23(25(18)32)22-8-10-30-24-16-21(17-33)36-26(22)24/h8,10,14-16,20,33H,4-7,9,11-13,17H2,1-3H3/t20-/m0/s1.

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

tert-butyl (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylate has a molecular weight of 528.12 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 164871605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).