2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid

C10H11NO4S2 — CID 79272902

IUPAC2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C10H11NO4S2/c1-3-6-11(7-9(12)13)17(14,15)10-5-4-8(2)16-10/h1,4-5H,6-7H2,2H3,(H,12,13)
InChIKeyYTZQVYSKATWUCR-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.77
Rot. Bonds5

About 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid

2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid (PubChem CID 79272902) has the molecular formula C10H11NO4S2 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid
PubChem CID79272902
Molecular FormulaC10H11NO4S2
Molecular Weight273.33 g/mol
Exact Mass273.01
IUPAC Name2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C10H11NO4S2/c1-3-6-11(7-9(12)13)17(14,15)10-5-4-8(2)16-10/h1,4-5H,6-7H2,2H3,(H,12,13)
InChIKeyYTZQVYSKATWUCR-UHFFFAOYSA-N
XLogP0.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264782
2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274975
2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272293
2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274786
2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79273818
2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274625
2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274784
5-[cyanomethyl(prop-2-ynyl)sulfamoyl]thiophene-2-carboxylic acid
CID 114208701
N-(cyanomethyl)-N-ethyl-5-methylthiophene-2-sulfonamide
CID 47813179
2-(2-amino-N-(5-methylthiophen-2-yl)sulfonylanilino)acetic acid
CID 63118245
2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274452
2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79274773

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid (CID 79272902) is 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)S(=O)(=O)c1ccc(C)s1.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid?
The InChIKey is YTZQVYSKATWUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S2/c1-3-6-11(7-9(12)13)17(14,15)10-5-4-8(2)16-10/h1,4-5H,6-7H2,2H3,(H,12,13).
What are the key properties of 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid?
2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid has a molecular weight of 273.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79272902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).