(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

C12H16N2O5S2 — CID 106342219

IUPAC(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCNS(=O)(=O)CCNC(=O)c1cc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C12H16N2O5S2/c1-8-7-10(20-9(8)3-4-11(15)16)12(17)14-5-6-21(18,19)13-2/h3-4,7,13H,5-6H2,1-2H3,(H,14,17)(H,15,16)/b4-3+
InChIKeyJDEFKWPOKSPTHE-ONEGZZNKSA-N
MW332.40 g/mol
LogP0.43
Rot. Bonds7

About (E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 106342219) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID106342219
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCNS(=O)(=O)CCNC(=O)c1cc(C)c(/C=C/C(=O)O)s1
InChIInChI=1S/C12H16N2O5S2/c1-8-7-10(20-9(8)3-4-11(15)16)12(17)14-5-6-21(18,19)13-2/h3-4,7,13H,5-6H2,1-2H3,(H,14,17)(H,15,16)/b4-3+
InChIKeyJDEFKWPOKSPTHE-ONEGZZNKSA-N
XLogP0.43
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 106342219) is (E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is CNS(=O)(=O)CCNC(=O)c1cc(C)c(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is JDEFKWPOKSPTHE-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-8-7-10(20-9(8)3-4-11(15)16)12(17)14-5-6-21(18,19)13-2/h3-4,7,13H,5-6H2,1-2H3,(H,14,17)(H,15,16)/b4-3+.
What are the key properties of (E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 332.40 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 106342219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).