2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid

C11H13NO4S2 — CID 79274975

IUPAC2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1cc(C)sc1C
InChIInChI=1S/C11H13NO4S2/c1-4-5-12(7-11(13)14)18(15,16)10-6-8(2)17-9(10)3/h1,6H,5,7H2,2-3H3,(H,13,14)
InChIKeyBKFGPMLSNLVQTI-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.07
Rot. Bonds5

About 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid

2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid (PubChem CID 79274975) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid
PubChem CID79274975
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)c1cc(C)sc1C
InChIInChI=1S/C11H13NO4S2/c1-4-5-12(7-11(13)14)18(15,16)10-6-8(2)17-9(10)3/h1,6H,5,7H2,2-3H3,(H,13,14)
InChIKeyBKFGPMLSNLVQTI-UHFFFAOYSA-N
XLogP1.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.07
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-ynylamino]acetic acid
CID 79272902
2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274786
2-[(2,5-dimethylthiophen-3-yl)sulfonyl-propan-2-ylamino]acetic acid
CID 60828317
2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274784
2-[(2,5-dibromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274452
2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79273347
2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272293
2-[(4-bromophenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79273818
2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274625
ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-methylamino]acetate
CID 55007949
N-(2-aminoethyl)-2,5-dimethyl-N-(2-phenylethyl)thiophene-3-sulfonamide
CID 120895933
2-[benzylsulfonyl(prop-2-ynyl)amino]acetic acid
CID 79274773

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid (CID 79274975) is 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)S(=O)(=O)c1cc(C)sc1C.
What is the InChIKey of 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid?
The InChIKey is BKFGPMLSNLVQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-4-5-12(7-11(13)14)18(15,16)10-6-8(2)17-9(10)3/h1,6H,5,7H2,2-3H3,(H,13,14).
What are the key properties of 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid?
2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).