(E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C12H16N2O4S2 — CID 114812705

IUPAC(E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1csc(/C=C/C(=O)O)c1)S(=O)(=O)NC1CC1
InChIInChI=1S/C12H16N2O4S2/c1-14(20(17,18)13-10-2-3-10)7-9-6-11(19-8-9)4-5-12(15)16/h4-6,8,10,13H,2-3,7H2,1H3,(H,15,16)/b5-4+
InChIKeyMIJWHNMJUPQBLU-SNAWJCMRSA-N
MW316.40 g/mol
LogP1.27
Rot. Bonds7

About (E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 114812705) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID114812705
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name(E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1csc(/C=C/C(=O)O)c1)S(=O)(=O)NC1CC1
InChIInChI=1S/C12H16N2O4S2/c1-14(20(17,18)13-10-2-3-10)7-9-6-11(19-8-9)4-5-12(15)16/h4-6,8,10,13H,2-3,7H2,1H3,(H,15,16)/b5-4+
InChIKeyMIJWHNMJUPQBLU-SNAWJCMRSA-N
XLogP1.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76909942
4-[[cyclopropylsulfamoyl(methyl)amino]methyl]-2-(3-hydroxyprop-1-ynyl)thiophene
CID 114811885
(E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 80595986
3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76909945
3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690456
[methyl-[[4-(methylamino)cyclohexyl]sulfamoyl]amino]methylbenzene
CID 79118112
3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76983966
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691939
4-[[cyclopropylsulfamoyl(methyl)amino]methyl]-1H-pyrazole
CID 114810129
3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide
CID 114808337
3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692105
3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 79692653

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 114812705) is (E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is CN(Cc1csc(/C=C/C(=O)O)c1)S(=O)(=O)NC1CC1.
What is the InChIKey of (E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is MIJWHNMJUPQBLU-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-14(20(17,18)13-10-2-3-10)7-9-6-11(19-8-9)4-5-12(15)16/h4-6,8,10,13H,2-3,7H2,1H3,(H,15,16)/b5-4+.
What are the key properties of (E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 316.40 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 114812705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).