tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate

C28H33BrClN3O4S2 — CID 170644759

About tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate

tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 170644759) has the molecular formula C28H33BrClN3O4S2 and a molecular weight of 655.08 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
• PubChem CID: 170644759
• Molecular Formula: C28H33BrClN3O4S2
• Molecular Weight: 655.08 g/mol
• Exact Mass: 653.08
• IUPAC Name: tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC=C(c2sc3c(N(Cc4cccs4)C(=O)OC(C)(C)C)cc(Cl)nc3c2Br)CC1
• InChI: InChI=1S/C28H33BrClN3O4S2/c1-27(2,3)36-25(34)32-12-7-9-17(11-13-32)23-21(29)22-24(39-23)19(15-20(30)31-22)33(16-18-10-8-14-38-18)26(35)37-28(4,5)6/h8-10,14-15H,7,11-13,16H2,1-6H3
• InChIKey: USQWVKDBHIAWTD-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 71.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.08
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 170644759) is tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2sc3c(N(Cc4cccs4)C(=O)OC(C)(C)C)cc(Cl)nc3c2Br)CC1.

What is the InChIKey of tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?

The InChIKey is USQWVKDBHIAWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrClN3O4S2/c1-27(2,3)36-25(34)32-12-7-9-17(11-13-32)23-21(29)22-24(39-23)19(15-20(30)31-22)33(16-18-10-8-14-38-18)26(35)37-28(4,5)6/h8-10,14-15H,7,11-13,16H2,1-6H3.

What are the key properties of tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate?

tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 655.08 g/mol, XLogP of 9.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 170644759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).