tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate

C36H40N2O8S — CID 139913421

About tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate (PubChem CID 139913421) has the molecular formula C36H40N2O8S and a molecular weight of 660.79 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate
• PubChem CID: 139913421
• Molecular Formula: C36H40N2O8S
• Molecular Weight: 660.79 g/mol
• Exact Mass: 660.25
• IUPAC Name: tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOc1ccc(C2=C(Cc3ccc(OCCN4CCCC4)cc3)c3ccccc3S23OC(=O)C(=O)O3)cc1
• InChI: InChI=1S/C36H40N2O8S/c1-36(2,3)44-35(41)37-18-22-42-28-16-12-26(13-17-28)32-30(29-8-4-5-9-31(29)47(32)45-33(39)34(40)46-47)24-25-10-14-27(15-11-25)43-23-21-38-19-6-7-20-38/h4-5,8-17H,6-7,18-24H2,1-3H3,(H,37,41)
• InChIKey: ZMJQEXYXDCSPIQ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.79
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate (CID 139913421) is tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(C2=C(Cc3ccc(OCCN4CCCC4)cc3)c3ccccc3S23OC(=O)C(=O)O3)cc1.

What is the InChIKey of tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate?

The InChIKey is ZMJQEXYXDCSPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O8S/c1-36(2,3)44-35(41)37-18-22-42-28-16-12-26(13-17-28)32-30(29-8-4-5-9-31(29)47(32)45-33(39)34(40)46-47)24-25-10-14-27(15-11-25)43-23-21-38-19-6-7-20-38/h4-5,8-17H,6-7,18-24H2,1-3H3,(H,37,41).

What are the key properties of tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate?

tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate has a molecular weight of 660.79 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[4,5-dioxo-3'-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-2'-yl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 139913421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).