(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid

C12H16N2O5S2 — CID 106342223

IUPAC(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(C)S(=O)(=O)CCNC(=O)c1sccc1/C=C/C(=O)O
InChIInChI=1S/C12H16N2O5S2/c1-14(2)21(18,19)8-6-13-12(17)11-9(5-7-20-11)3-4-10(15)16/h3-5,7H,6,8H2,1-2H3,(H,13,17)(H,15,16)/b4-3+
InChIKeyHBVKIEDVUGKDAC-ONEGZZNKSA-N
MW332.40 g/mol
LogP0.47
Rot. Bonds7

About (E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 106342223) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID106342223
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(C)S(=O)(=O)CCNC(=O)c1sccc1/C=C/C(=O)O
InChIInChI=1S/C12H16N2O5S2/c1-14(2)21(18,19)8-6-13-12(17)11-9(5-7-20-11)3-4-10(15)16/h3-5,7H,6,8H2,1-2H3,(H,13,17)(H,15,16)/b4-3+
InChIKeyHBVKIEDVUGKDAC-ONEGZZNKSA-N
XLogP0.47
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115521958
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 104765280
(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 113466879
3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007155
(E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106407636
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007017
3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007015

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 106342223) is (E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid is CN(C)S(=O)(=O)CCNC(=O)c1sccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is HBVKIEDVUGKDAC-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-14(2)21(18,19)8-6-13-12(17)11-9(5-7-20-11)3-4-10(15)16/h3-5,7H,6,8H2,1-2H3,(H,13,17)(H,15,16)/b4-3+.
What are the key properties of (E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 332.40 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 106342223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).