[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

C22H26N2O7S2 — CID 55371090

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C22H26N2O7S2/c25-21(24-10-2-4-17(24)20-5-3-13-32-20)15-31-22(26)6-1-9-23-33(27,28)16-7-8-18-19(14-16)30-12-11-29-18/h3,5,7-8,13-14,17,23H,1-2,4,6,9-12,15H2
InChIKeyBERXVOHQQOGLPY-UHFFFAOYSA-N
MW494.59 g/mol
LogP2.48
Rot. Bonds9

About [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (PubChem CID 55371090) has the molecular formula C22H26N2O7S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
PubChem CID55371090
Molecular FormulaC22H26N2O7S2
Molecular Weight494.59 g/mol
Exact Mass494.12
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C22H26N2O7S2/c25-21(24-10-2-4-17(24)20-5-3-13-32-20)15-31-22(26)6-1-9-23-33(27,28)16-7-8-18-19(14-16)30-12-11-29-18/h3,5,7-8,13-14,17,23H,1-2,4,6,9-12,15H2
InChIKeyBERXVOHQQOGLPY-UHFFFAOYSA-N
XLogP2.48
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41080426
N-[3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25499679
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55449486
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550941
4-bromo-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 41104041
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988319
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188521
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78808245
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322613
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 55375113

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (CID 55371090) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCC(=O)N1CCCC1c1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The InChIKey is BERXVOHQQOGLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S2/c25-21(24-10-2-4-17(24)20-5-3-13-32-20)15-31-22(26)6-1-9-23-33(27,28)16-7-8-18-19(14-16)30-12-11-29-18/h3,5,7-8,13-14,17,23H,1-2,4,6,9-12,15H2.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate has a molecular weight of 494.59 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is sourced from PubChem (CID 55371090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).