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

C10H13NO4S2 — CID 79264782

IUPAC2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C10H13NO4S2/c1-3-6-11(7-9(12)13)17(14,15)10-5-4-8(2)16-10/h3-5H,1,6-7H2,2H3,(H,12,13)
InChIKeyIVIWXBQITMXESS-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.32
Rot. Bonds6

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

2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 79264782) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID79264782
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C10H13NO4S2/c1-3-6-11(7-9(12)13)17(14,15)10-5-4-8(2)16-10/h3-5H,1,6-7H2,2H3,(H,12,13)
InChIKeyIVIWXBQITMXESS-UHFFFAOYSA-N
XLogP1.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid (CID 79264782) is 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]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-enylamino]acetic acid?
The InChIKey is IVIWXBQITMXESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c1-3-6-11(7-9(12)13)17(14,15)10-5-4-8(2)16-10/h3-5H,1,6-7H2,2H3,(H,12,13).
What are the key properties of 2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 275.35 g/mol, XLogP of 1.32, 6 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-enylamino]acetic acid is sourced from PubChem (CID 79264782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).