2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid

C14H20N2O5S2 — CID 119208948

IUPAC2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C14H20N2O5S2/c1-10(14(18)19)15(2)12(17)9-11-5-6-13(22-11)23(20,21)16-7-3-4-8-16/h5-6,10H,3-4,7-9H2,1-2H3,(H,18,19)
InChIKeyXEHPIRDVXQSVNF-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.01
Rot. Bonds6

About 2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid

2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid (PubChem CID 119208948) has the molecular formula C14H20N2O5S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid
PubChem CID119208948
Molecular FormulaC14H20N2O5S2
Molecular Weight360.46 g/mol
Exact Mass360.08
IUPAC Name2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C14H20N2O5S2/c1-10(14(18)19)15(2)12(17)9-11-5-6-13(22-11)23(20,21)16-7-3-4-8-16/h5-6,10H,3-4,7-9H2,1-2H3,(H,18,19)
InChIKeyXEHPIRDVXQSVNF-UHFFFAOYSA-N
XLogP1.01
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methoxy-N-methyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 47097885
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 37351957
N-cyclohexyl-N-cyclopropyl-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 47024589
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
phenyl 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
CID 8765493
N-(2-amino-2-methylpropyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119627872
N-(2-propan-2-ylphenyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 37133311
N-(3-aminobutyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 119497975
N-benzyl-N-(2-phenylethyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 31821793
N-methyl-N-[1-(4-methylcyclohexyl)piperidin-4-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 60604797
N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55980282
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 39763479

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid (CID 119208948) is 2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1.
What is the InChIKey of 2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid?
The InChIKey is XEHPIRDVXQSVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S2/c1-10(14(18)19)15(2)12(17)9-11-5-6-13(22-11)23(20,21)16-7-3-4-8-16/h5-6,10H,3-4,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid?
2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid has a molecular weight of 360.46 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119208948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).