2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

C18H19BrN2O3S — CID 94058448

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CNc1cc2c(cc1Br)OCCO2)N1CCC[C@@H]1c1cccs1
InChIInChI=1S/C18H19BrN2O3S/c19-12-9-15-16(24-7-6-23-15)10-13(12)20-11-18(22)21-5-1-3-14(21)17-4-2-8-25-17/h2,4,8-10,14,20H,1,3,5-7,11H2/t14-/m1/s1
InChIKeyNUONTYGMPFPQLK-CQSZACIVSA-N
MW423.33 g/mol
LogP4.06
Rot. Bonds4

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (PubChem CID 94058448) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
PubChem CID94058448
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESO=C(CNc1cc2c(cc1Br)OCCO2)N1CCC[C@@H]1c1cccs1
InChIInChI=1S/C18H19BrN2O3S/c19-12-9-15-16(24-7-6-23-15)10-13(12)20-11-18(22)21-5-1-3-14(21)17-4-2-8-25-17/h2,4,8-10,14,20H,1,3,5-7,11H2/t14-/m1/s1
InChIKeyNUONTYGMPFPQLK-CQSZACIVSA-N
XLogP4.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199463
2-(2-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78807944
2-(5-chloro-2,4-dimethoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 17423018
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
5-chloro-N-methyl-2-[[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]amino]benzamide
CID 94630105
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550941
3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide
CID 30035634
N-ethyl-N-[[2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]amino]phenyl]methyl]acetamide
CID 86983782
2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 26508346
2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199558
2-(3,5-difluoro-4-methoxyanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 55918213

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (CID 94058448) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is O=C(CNc1cc2c(cc1Br)OCCO2)N1CCC[C@@H]1c1cccs1.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The InChIKey is NUONTYGMPFPQLK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c19-12-9-15-16(24-7-6-23-15)10-13(12)20-11-18(22)21-5-1-3-14(21)17-4-2-8-25-17/h2,4,8-10,14,20H,1,3,5-7,11H2/t14-/m1/s1.
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone has a molecular weight of 423.33 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 94058448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).