methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate

C13H19NO4S2 — CID 61460575

IUPACmethyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCCC1c1cccs1
InChIInChI=1S/C13H19NO4S2/c1-18-13(15)7-4-10-20(16,17)14-8-2-5-11(14)12-6-3-9-19-12/h3,6,9,11H,2,4-5,7-8,10H2,1H3
InChIKeyLQBHPRZHFSMULQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.17
Rot. Bonds6

About methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate

methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate (PubChem CID 61460575) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate
PubChem CID61460575
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Namemethyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCCC1c1cccs1
InChIInChI=1S/C13H19NO4S2/c1-18-13(15)7-4-10-20(16,17)14-8-2-5-11(14)12-6-3-9-19-12/h3,6,9,11H,2,4-5,7-8,10H2,1H3
InChIKeyLQBHPRZHFSMULQ-UHFFFAOYSA-N
XLogP2.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 116815219
2-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylacetic acid
CID 60953541
methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
CID 94488312
methyl 4-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 61460139
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-2-thiophen-2-ylpyrrolidine
CID 134035739
(2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane
CID 92502875
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
methyl 4-(2-propylpiperidin-1-yl)sulfonylbutanoate
CID 83053832
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate?
The IUPAC name of methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate (CID 61460575) is methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CCCC1c1cccs1.
What is the InChIKey of methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate?
The InChIKey is LQBHPRZHFSMULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-18-13(15)7-4-10-20(16,17)14-8-2-5-11(14)12-6-3-9-19-12/h3,6,9,11H,2,4-5,7-8,10H2,1H3.
What are the key properties of methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate?
methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate has a molecular weight of 317.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate is sourced from PubChem (CID 61460575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).