tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate

C33H32N4O5S — CID 153388615

About tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate

tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate (PubChem CID 153388615) has the molecular formula C33H32N4O5S and a molecular weight of 596.71 g/mol. Its IUPAC name is tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate
• PubChem CID: 153388615
• Molecular Formula: C33H32N4O5S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.21
• IUPAC Name: tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc4oc(C(=O)OC(C)(C)C)cc4c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C33H32N4O5S/c1-17-18(2)43-31-28(17)29(34-24(16-27(38)40-7)30-36-35-19(3)37(30)31)21-10-8-20(9-11-21)22-12-13-25-23(14-22)15-26(41-25)32(39)42-33(4,5)6/h8-15,24H,16H2,1-7H3/t24-/m0/s1
• InChIKey: XUROKWKFJLEGEN-DEOSSOPVSA-N
• XLogP: 7.08
• TPSA: 108.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate?

The IUPAC name of tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate (CID 153388615) is tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate?

The canonical SMILES for tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate is COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc4oc(C(=O)OC(C)(C)C)cc4c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate?

The InChIKey is XUROKWKFJLEGEN-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H32N4O5S/c1-17-18(2)43-31-28(17)29(34-24(16-27(38)40-7)30-36-35-19(3)37(30)31)21-10-8-20(9-11-21)22-12-13-25-23(14-22)15-26(41-25)32(39)42-33(4,5)6/h8-15,24H,16H2,1-7H3/t24-/m0/s1.

What are the key properties of tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate?

tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate has a molecular weight of 596.71 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 153388615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).