2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid

C13H17N3O4S2 — CID 166266184

IUPAC2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid
SMILESCc1cc(S(=O)(=O)N(CCc2cccs2)CC(=O)O)n(C)n1
InChIInChI=1S/C13H17N3O4S2/c1-10-8-12(15(2)14-10)22(19,20)16(9-13(17)18)6-5-11-4-3-7-21-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,17,18)
InChIKeyHSVWXYKGFKTXIA-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.11
Rot. Bonds7

About 2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid

2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid (PubChem CID 166266184) has the molecular formula C13H17N3O4S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid
PubChem CID166266184
Molecular FormulaC13H17N3O4S2
Molecular Weight343.43 g/mol
Exact Mass343.07
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid
SMILESCc1cc(S(=O)(=O)N(CCc2cccs2)CC(=O)O)n(C)n1
InChIInChI=1S/C13H17N3O4S2/c1-10-8-12(15(2)14-10)22(19,20)16(9-13(17)18)6-5-11-4-3-7-21-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,17,18)
InChIKeyHSVWXYKGFKTXIA-UHFFFAOYSA-N
XLogP1.11
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid
CID 59053390
1-(2,5-dimethylpyrazol-3-yl)-3-thiophen-2-ylpropan-1-one
CID 105101493
2-[carboxymethyl(2-thiophen-2-ylethyl)amino]acetic acid
CID 63775158
3-[methyl(2-thiophen-2-ylethyl)sulfamoyl]propanoic acid
CID 79019132
3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 79489144
2-[5-[methyl(2-thiophen-2-ylethyl)sulfamoyl]thiophen-2-yl]acetic acid
CID 79488468
4-methyl-3-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzoic acid
CID 146121375
4,6-dimethyl-2-[methyl(2-thiophen-2-ylethyl)amino]pyridine-3-carboxylic acid
CID 79494614
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
3,6-dichloro-N-methyl-N-(2-thiophen-2-ylethyl)pyridazine-4-carboxamide
CID 114038532
N-benzyl-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3612818
N-(furan-3-ylmethyl)-2,3,5,6-tetramethyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90583348

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid (CID 166266184) is 2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid is Cc1cc(S(=O)(=O)N(CCc2cccs2)CC(=O)O)n(C)n1.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid?
The InChIKey is HSVWXYKGFKTXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S2/c1-10-8-12(15(2)14-10)22(19,20)16(9-13(17)18)6-5-11-4-3-7-21-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid?
2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid has a molecular weight of 343.43 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid is sourced from PubChem (CID 166266184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).