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

C10H12BrNO4S2 — CID 124517195

IUPAC(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1sc(Br)cc1S(=O)(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C10H12BrNO4S2/c1-6-8(4-9(11)17-6)18(15,16)12-3-2-7(5-12)10(13)14/h4,7H,2-3,5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyXJGYIGVUFHMCHA-ZETCQYMHSA-N
MW354.25 g/mol
LogP1.91
Rot. Bonds3

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

(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 124517195) has the molecular formula C10H12BrNO4S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID124517195
Molecular FormulaC10H12BrNO4S2
Molecular Weight354.25 g/mol
Exact Mass352.94
IUPAC Name(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1sc(Br)cc1S(=O)(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C10H12BrNO4S2/c1-6-8(4-9(11)17-6)18(15,16)12-3-2-7(5-12)10(13)14/h4,7H,2-3,5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyXJGYIGVUFHMCHA-ZETCQYMHSA-N
XLogP1.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidine
CID 80672715
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 94917781
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine
CID 124517202
1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030797
1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031664
1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068535
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81320361
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030456
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779642
2-(5-bromo-2-methylthiophen-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81096789

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid (CID 124517195) is (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid is Cc1sc(Br)cc1S(=O)(=O)N1CC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is XJGYIGVUFHMCHA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12BrNO4S2/c1-6-8(4-9(11)17-6)18(15,16)12-3-2-7(5-12)10(13)14/h4,7H,2-3,5H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid?
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 354.25 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124517195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).