2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid

C11H13NO6S2 — CID 79264091

IUPAC2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C11H13NO6S2/c1-3-5-12(7-9(13)14)20(16,17)8-4-6-19-10(8)11(15)18-2/h3-4,6H,1,5,7H2,2H3,(H,13,14)
InChIKeyJUFSWVSFLMYUDP-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.80
Rot. Bonds7

About 2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid

2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 79264091) has the molecular formula C11H13NO6S2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID79264091
Molecular FormulaC11H13NO6S2
Molecular Weight319.36 g/mol
Exact Mass319.02
IUPAC Name2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C11H13NO6S2/c1-3-5-12(7-9(13)14)20(16,17)8-4-6-19-10(8)11(15)18-2/h3-4,6H,1,5,7H2,2H3,(H,13,14)
InChIKeyJUFSWVSFLMYUDP-UHFFFAOYSA-N
XLogP0.80
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-hydroxyethyl(prop-2-enyl)sulfamoyl]thiophene-2-carboxylate
CID 115754700
2-[(2-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 146127629
2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79261866
methyl 3-[ethyl(phenyl)sulfamoyl]thiophene-2-carboxylate
CID 3367491
methyl 3-[bis[(3-methoxyphenyl)methyl]sulfamoyl]thiophene-2-carboxylate
CID 57388725
methyl 3-[2-methoxyethyl(methyl)sulfamoyl]thiophene-2-carboxylate
CID 3742759
2-[(5-methylthiophen-2-yl)sulfonyl-prop-2-enylamino]acetic acid
CID 79264782
2-[(3-methoxythiophene-2-carbonyl)-prop-2-enylamino]acetic acid
CID 81126707
methyl 3-[benzyl(phenyl)sulfamoyl]thiophene-2-carboxylate
CID 3460622
methyl 3-[[(2R)-3,3-dimethylbutan-2-yl]-methylsulfamoyl]thiophene-2-carboxylate
CID 35394475
methyl 3-[[(2S)-2-but-3-enoxypropanoyl]sulfamoyl]thiophene-2-carboxylate
CID 95161365
methyl 3-[[2-(cyclopropylamino)-2-oxoethyl]-methylsulfamoyl]thiophene-2-carboxylate
CID 18148503

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid (CID 79264091) is 2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)c1ccsc1C(=O)OC.
What is the InChIKey of 2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is JUFSWVSFLMYUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S2/c1-3-5-12(7-9(13)14)20(16,17)8-4-6-19-10(8)11(15)18-2/h3-4,6H,1,5,7H2,2H3,(H,13,14).
What are the key properties of 2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 319.36 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycarbonylthiophen-3-yl)sulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79264091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).