3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid

C12H17NO4S2 — CID 132970865

IUPAC3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2CCC(=O)O)s1
InChIInChI=1S/C12H17NO4S2/c1-9-4-7-12(18-9)19(16,17)13-8-2-3-10(13)5-6-11(14)15/h4,7,10H,2-3,5-6,8H2,1H3,(H,14,15)
InChIKeyPCBGTEYVYKFKSX-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.07
Rot. Bonds5

About 3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid

3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid (PubChem CID 132970865) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid
PubChem CID132970865
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2CCC(=O)O)s1
InChIInChI=1S/C12H17NO4S2/c1-9-4-7-12(18-9)19(16,17)13-8-2-3-10(13)5-6-11(14)15/h4,7,10H,2-3,5-6,8H2,1H3,(H,14,15)
InChIKeyPCBGTEYVYKFKSX-UHFFFAOYSA-N
XLogP2.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 62216799
3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid
CID 104937156
3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 80577299
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167253
2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid
CID 78980451
N-cyclohexyl-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 42943806
(4-aminopiperidin-1-yl)-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119375688
3,3-dimethyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 106831629
3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119233258
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 119647161
[1-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]pyrrolidin-2-yl]methanol
CID 71809863
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carbonitrile
CID 49062573

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid (CID 132970865) is 3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid is Cc1ccc(S(=O)(=O)N2CCCC2CCC(=O)O)s1.
What is the InChIKey of 3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid?
The InChIKey is PCBGTEYVYKFKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-9-4-7-12(18-9)19(16,17)13-8-2-3-10(13)5-6-11(14)15/h4,7,10H,2-3,5-6,8H2,1H3,(H,14,15).
What are the key properties of 3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid?
3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid has a molecular weight of 303.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 132970865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).