3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione

C36H38N2O7S — CID 139912827

IUPAC3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione
SMILESC[C@@H](COc1ccc(CC2=C(c3ccc(OCCN4CCCC4)cc3)S3(OC(=O)C(=O)O3)c3ccccc32)cc1)N1CCCC1=O
InChIInChI=1S/C36H38N2O7S/c1-25(38-20-6-9-33(38)39)24-43-29-14-10-26(11-15-29)23-31-30-7-2-3-8-32(30)46(44-35(40)36(41)45-46)34(31)27-12-16-28(17-13-27)42-22-21-37-18-4-5-19-37/h2-3,7-8,10-17,25H,4-6,9,18-24H2,1H3/t25-/m0/s1
InChIKeyCMBWMNJBNHJLFO-VWLOTQADSA-N
MW642.77 g/mol
LogP5.77
Rot. Bonds11

About 3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione

3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione (PubChem CID 139912827) has the molecular formula C36H38N2O7S and a molecular weight of 642.77 g/mol. Its IUPAC name is 3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione.

Molecular Properties

Compound Name3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione
PubChem CID139912827
Molecular FormulaC36H38N2O7S
Molecular Weight642.77 g/mol
Exact Mass642.24
IUPAC Name3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione
SMILESC[C@@H](COc1ccc(CC2=C(c3ccc(OCCN4CCCC4)cc3)S3(OC(=O)C(=O)O3)c3ccccc32)cc1)N1CCCC1=O
InChIInChI=1S/C36H38N2O7S/c1-25(38-20-6-9-33(38)39)24-43-29-14-10-26(11-15-29)23-31-30-7-2-3-8-32(30)46(44-35(40)36(41)45-46)34(31)27-12-16-28(17-13-27)42-22-21-37-18-4-5-19-37/h2-3,7-8,10-17,25H,4-6,9,18-24H2,1H3/t25-/m0/s1
InChIKeyCMBWMNJBNHJLFO-VWLOTQADSA-N
XLogP5.77
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione?
The IUPAC name of 3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione (CID 139912827) is 3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione.
What is the SMILES notation for 3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione?
The canonical SMILES for 3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione is C[C@@H](COc1ccc(CC2=C(c3ccc(OCCN4CCCC4)cc3)S3(OC(=O)C(=O)O3)c3ccccc32)cc1)N1CCCC1=O.
What is the InChIKey of 3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione?
The InChIKey is CMBWMNJBNHJLFO-VWLOTQADSA-N. The full InChI is InChI=1S/C36H38N2O7S/c1-25(38-20-6-9-33(38)39)24-43-29-14-10-26(11-15-29)23-31-30-7-2-3-8-32(30)46(44-35(40)36(41)45-46)34(31)27-12-16-28(17-13-27)42-22-21-37-18-4-5-19-37/h2-3,7-8,10-17,25H,4-6,9,18-24H2,1H3/t25-/m0/s1.
What are the key properties of 3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione?
3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione has a molecular weight of 642.77 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[[4-[(2S)-2-(2-oxopyrrolidin-1-yl)propoxy]phenyl]methyl]-2'-[4-(2-pyrrolidin-1-ylethoxy)phenyl]spiro[1,3-dioxa-2λ4-thiacyclopentane-2,1'-1-benzothiophene]-4,5-dione is sourced from PubChem (CID 139912827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).