1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid

C10H11Br2NO5S2 — CID 43361551

IUPAC1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(S(=O)(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C10H11Br2NO5S2/c1-18-5-2-6(10(14)15)13(4-5)20(16,17)7-3-8(11)19-9(7)12/h3,5-6H,2,4H2,1H3,(H,14,15)
InChIKeyKLNZXXMRWIEKDO-UHFFFAOYSA-N
MW449.14 g/mol
LogP2.14
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid

1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 43361551) has the molecular formula C10H11Br2NO5S2 and a molecular weight of 449.14 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID43361551
Molecular FormulaC10H11Br2NO5S2
Molecular Weight449.14 g/mol
Exact Mass446.84
IUPAC Name1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(S(=O)(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C10H11Br2NO5S2/c1-18-5-2-6(10(14)15)13(4-5)20(16,17)7-3-8(11)19-9(7)12/h3,5-6H,2,4H2,1H3,(H,14,15)
InChIKeyKLNZXXMRWIEKDO-UHFFFAOYSA-N
XLogP2.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.14
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 79987621
1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 113354325
(2R)-1-(2,5-dibromothiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923103
1-(5-cyanothiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 106265376
1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43359709
(2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 61136471
methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971433
2-cyclopropyl-3-(2,5-dibromothiophen-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 63781514
1-(tert-butylsulfamoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 114805391
1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107971197
1-cyclopentylsulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 105360699
4-methoxy-1-[methyl(propan-2-yl)sulfamoyl]pyrrolidine-2-carboxylic acid
CID 54947196

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid (CID 43361551) is 1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(S(=O)(=O)c2cc(Br)sc2Br)C1.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is KLNZXXMRWIEKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2NO5S2/c1-18-5-2-6(10(14)15)13(4-5)20(16,17)7-3-8(11)19-9(7)12/h3,5-6H,2,4H2,1H3,(H,14,15).
What are the key properties of 1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 449.14 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43361551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).