2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid

C11H16N2O4S2 — CID 55030810

IUPAC2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid
SMILESNCC1CCN(S(=O)(=O)c2ccc(CC(=O)O)s2)C1
InChIInChI=1S/C11H16N2O4S2/c12-6-8-3-4-13(7-8)19(16,17)11-2-1-9(18-11)5-10(14)15/h1-2,8H,3-7,12H2,(H,14,15)
InChIKeyQMTZZUHHYIMYIG-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.34
Rot. Bonds5

About 2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid

2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid (PubChem CID 55030810) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid
PubChem CID55030810
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid
SMILESNCC1CCN(S(=O)(=O)c2ccc(CC(=O)O)s2)C1
InChIInChI=1S/C11H16N2O4S2/c12-6-8-3-4-13(7-8)19(16,17)11-2-1-9(18-11)5-10(14)15/h1-2,8H,3-7,12H2,(H,14,15)
InChIKeyQMTZZUHHYIMYIG-UHFFFAOYSA-N
XLogP0.34
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid
CID 63624288
[1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972118
(3S,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135091674
(3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090321
[1-[5-(2-aminoethyl)thiophen-2-yl]sulfonylpiperidin-4-yl]methanol
CID 43520966
3-(chloromethyl)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidine
CID 63400980
1-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-4-methylpiperidin-3-ol
CID 102959677
1-(3-aminopiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119379191
1-[5-(2-aminoethyl)thiophen-2-yl]sulfonylpiperidin-4-ol
CID 43520883
2-[5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylthiophen-2-yl]acetic acid
CID 107215850
1-(4-aminopiperidin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119375493
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride
CID 119633329

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid (CID 55030810) is 2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid is NCC1CCN(S(=O)(=O)c2ccc(CC(=O)O)s2)C1.
What is the InChIKey of 2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid?
The InChIKey is QMTZZUHHYIMYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c12-6-8-3-4-13(7-8)19(16,17)11-2-1-9(18-11)5-10(14)15/h1-2,8H,3-7,12H2,(H,14,15).
What are the key properties of 2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid?
2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid has a molecular weight of 304.39 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid is sourced from PubChem (CID 55030810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).