1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid

C11H14BrNO5S2 — CID 79987621

IUPAC1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(S(=O)(=O)c2cc(C)c(Br)s2)C1
InChIInChI=1S/C11H14BrNO5S2/c1-6-3-9(19-10(6)12)20(16,17)13-5-7(18-2)4-8(13)11(14)15/h3,7-8H,4-5H2,1-2H3,(H,14,15)
InChIKeyIGFJOSDMDVELJC-UHFFFAOYSA-N
MW384.27 g/mol
LogP1.68
Rot. Bonds4

About 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid

1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 79987621) has the molecular formula C11H14BrNO5S2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID79987621
Molecular FormulaC11H14BrNO5S2
Molecular Weight384.27 g/mol
Exact Mass382.95
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(S(=O)(=O)c2cc(C)c(Br)s2)C1
InChIInChI=1S/C11H14BrNO5S2/c1-6-3-9(19-10(6)12)20(16,17)13-5-7(18-2)4-8(13)11(14)15/h3,7-8H,4-5H2,1-2H3,(H,14,15)
InChIKeyIGFJOSDMDVELJC-UHFFFAOYSA-N
XLogP1.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dibromothiophen-3-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 43361551
1-(5-cyanothiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 106265376
(2S,4R)-1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 80577388
1-(2,5-dibromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 113354325
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 79988524
8-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 79989131
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107971197
1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43359709
2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
CID 79997725
1-cyclopentylsulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 105360699
methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate
CID 79931537

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid (CID 79987621) is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(S(=O)(=O)c2cc(C)c(Br)s2)C1.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is IGFJOSDMDVELJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S2/c1-6-3-9(19-10(6)12)20(16,17)13-5-7(18-2)4-8(13)11(14)15/h3,7-8H,4-5H2,1-2H3,(H,14,15).
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 384.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79987621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).