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

C60H77Br2Cl2N7O10S5 — CID 175972044

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

[[5-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]-tert-butyl-oxidosulfanium;tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-5-oxoazepane-1-carboxylate (PubChem CID 175972044) has the molecular formula C60H77Br2Cl2N7O10S5 and a molecular weight of 1447.36 g/mol. Its IUPAC name is [[5-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]-tert-butyl-oxidosulfanium;tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-5-oxoazepane-1-carboxylate.

Molecular Properties

• Compound Name: [[5-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]-tert-butyl-oxidosulfanium;tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-5-oxoazepane-1-carboxylate
• PubChem CID: 175972044
• Molecular Formula: C60H77Br2Cl2N7O10S5
• Molecular Weight: 1447.36 g/mol
• Exact Mass: 1443.21
• IUPAC Name: [[5-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]-tert-butyl-oxidosulfanium;tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-5-oxoazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(=O)C(c2sc3c(N(Cc4cccs4)C(=O)OC(C)(C)C)cc(Cl)nc3c2Br)CC1.CC(C)(C)OC(=O)N1CCC(N[S+]([O-])C(C)(C)C)C(c2sc3c(N(Cc4cccs4)C(=O)OC(C)(C)C)cc(Cl)nc3c2Br)CC1
• InChI: InChI=1S/C32H44BrClN4O5S3.C28H33BrClN3O5S2/c1-30(2,3)42-28(39)37-14-12-20(21(13-15-37)36-46(41)32(7,8)9)26-24(33)25-27(45-26)22(17-23(34)35-25)38(18-19-11-10-16-44-19)29(40)43-31(4,5)6;1-27(2,3)37-25(35)32-11-9-17(19(34)10-12-32)23-21(29)22-24(40-23)18(14-20(30)31-22)33(15-16-8-7-13-39-16)26(36)38-28(4,5)6/h10-11,16-17,20-21,36H,12-15,18H2,1-9H3;7-8,13-14,17H,9-12,15H2,1-6H3
• InChIKey: XEVUWTSNGYENAF-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 196.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.36
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [[5-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]-tert-butyl-oxidosulfanium;tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-5-oxoazepane-1-carboxylate (CID 175972044) is [[5-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]-tert-butyl-oxidosulfanium;tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-5-oxoazepane-1-carboxylate.

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

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

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

The InChIKey is XEVUWTSNGYENAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44BrClN4O5S3.C28H33BrClN3O5S2/c1-30(2,3)42-28(39)37-14-12-20(21(13-15-37)36-46(41)32(7,8)9)26-24(33)25-27(45-26)22(17-23(34)35-25)38(18-19-11-10-16-44-19)29(40)43-31(4,5)6;1-27(2,3)37-25(35)32-11-9-17(19(34)10-12-32)23-21(29)22-24(40-23)18(14-20(30)31-22)33(15-16-8-7-13-39-16)26(36)38-28(4,5)6/h10-11,16-17,20-21,36H,12-15,18H2,1-9H3;7-8,13-14,17H,9-12,15H2,1-6H3.

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

[[5-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]-tert-butyl-oxidosulfanium;tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-5-oxoazepane-1-carboxylate has a molecular weight of 1447.36 g/mol, XLogP of 17.65, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]-tert-butyl-oxidosulfanium;tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-5-oxoazepane-1-carboxylate is sourced from PubChem (CID 175972044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).