(2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid

C11H12BrNO6S2 — CID 61136471

IUPAC(2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c(Br)s1
InChIInChI=1S/C11H12BrNO6S2/c1-19-11(16)7-5-8(9(12)20-7)21(17,18)13-4-2-3-6(13)10(14)15/h5-6H,2-4H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyGHMLYEOHYKOCMB-LURJTMIESA-N
MW398.26 g/mol
LogP1.53
Rot. Bonds4

About (2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 61136471) has the molecular formula C11H12BrNO6S2 and a molecular weight of 398.26 g/mol. Its IUPAC name is (2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID61136471
Molecular FormulaC11H12BrNO6S2
Molecular Weight398.26 g/mol
Exact Mass396.93
IUPAC Name(2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c(Br)s1
InChIInChI=1S/C11H12BrNO6S2/c1-19-11(16)7-5-8(9(12)20-7)21(17,18)13-4-2-3-6(13)10(14)15/h5-6H,2-4H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyGHMLYEOHYKOCMB-LURJTMIESA-N
XLogP1.53
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-(2-methoxycarbonylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43473936
methyl 5-bromo-4-(2-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 42960419
(2R)-1-(2,5-dibromothiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923103
methyl 5-bromo-4-[(3S)-3-methylpiperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 37476994
methyl 4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylate
CID 115312587
methyl 5-bromo-4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43589659
5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43266325
5-bromo-4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43362507
methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
CID 42960423
4-(azocan-1-ylsulfonyl)-5-bromothiophene-2-carboxylic acid
CID 43173264
4-(2-carbamoylpyrrolidin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63328505
methyl 5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]sulfamoyl]thiophene-2-carboxylate
CID 104600258

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid (CID 61136471) is (2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid is COC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c(Br)s1.
What is the InChIKey of (2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is GHMLYEOHYKOCMB-LURJTMIESA-N. The full InChI is InChI=1S/C11H12BrNO6S2/c1-19-11(16)7-5-8(9(12)20-7)21(17,18)13-4-2-3-6(13)10(14)15/h5-6H,2-4H2,1H3,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 398.26 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61136471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).