2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid

C13H19NO5S2 — CID 154742673

IUPAC2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CC2CCOC2)C(=O)O)s1
InChIInChI=1S/C13H19NO5S2/c1-8-5-9(2)20-13(8)21(17,18)14-11(12(15)16)6-10-3-4-19-7-10/h5,10-11,14H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyLIKAPEHOFJGESS-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.52
Rot. Bonds6

About 2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid

2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid (PubChem CID 154742673) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
PubChem CID154742673
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CC2CCOC2)C(=O)O)s1
InChIInChI=1S/C13H19NO5S2/c1-8-5-9(2)20-13(8)21(17,18)14-11(12(15)16)6-10-3-4-19-7-10/h5,10-11,14H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyLIKAPEHOFJGESS-UHFFFAOYSA-N
XLogP1.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
CID 146128072
3-(oxolan-3-yl)-2-[[5-(trifluoromethyl)thiophen-2-yl]sulfonylamino]propanoic acid
CID 167898154
2-[(7-methylquinolin-8-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
CID 146128051
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
CID 136539877
(2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 170430238
2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
CID 167762700
3-(oxolan-3-yl)-2-[(2-phenylcyclopropyl)sulfonylamino]propanoic acid
CID 166331975
2-[(3-chloro-4,6-dimethyl-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-3-yl)propanoic acid
CID 166317275
N-cyclopropyl-5-methyl-N-(oxolan-3-ylmethyl)thiophene-2-carboxamide
CID 91915335
2-methyl-3-[(3S)-oxolan-3-yl]propanamide
CID 162453240
4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60920449
2-(oxolan-3-ylmethylamino)butanoic acid
CID 64668954

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid?
The IUPAC name of 2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid (CID 154742673) is 2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid?
The canonical SMILES for 2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CC2CCOC2)C(=O)O)s1.
What is the InChIKey of 2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid?
The InChIKey is LIKAPEHOFJGESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-8-5-9(2)20-13(8)21(17,18)14-11(12(15)16)6-10-3-4-19-7-10/h5,10-11,14H,3-4,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid?
2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid has a molecular weight of 333.43 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid is sourced from PubChem (CID 154742673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).