3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid

C13H20N2O4S2 — CID 76909942

IUPAC3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)N(C)S(=O)(=O)N(C)Cc1csc(C=CC(=O)O)c1
InChIInChI=1S/C13H20N2O4S2/c1-10(2)15(4)21(18,19)14(3)8-11-7-12(20-9-11)5-6-13(16)17/h5-7,9-10H,8H2,1-4H3,(H,16,17)
InChIKeyGYRWQBMPMYZUAQ-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.86
Rot. Bonds7

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

3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76909942) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76909942
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)N(C)S(=O)(=O)N(C)Cc1csc(C=CC(=O)O)c1
InChIInChI=1S/C13H20N2O4S2/c1-10(2)15(4)21(18,19)14(3)8-11-7-12(20-9-11)5-6-13(16)17/h5-7,9-10H,8H2,1-4H3,(H,16,17)
InChIKeyGYRWQBMPMYZUAQ-UHFFFAOYSA-N
XLogP1.86
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
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(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76909945
(E)-3-[4-[[cyclopropylsulfamoyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 114812705
3-[4-[[methyl(1H-pyrazole-5-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76983966
(E)-3-[4-[[methyl(thiane-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 80595986
3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684008
N-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]-N-methylpropan-2-amine
CID 54978733
3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691743
3-[5-[[methyl(2-methylpropylsulfonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77045155
3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906223
(E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 103113372
(E)-3-(4-chlorothiophen-2-yl)prop-2-enoic acid
CID 22266172
3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54971818

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 76909942) is 3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid is CC(C)N(C)S(=O)(=O)N(C)Cc1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is GYRWQBMPMYZUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-10(2)15(4)21(18,19)14(3)8-11-7-12(20-9-11)5-6-13(16)17/h5-7,9-10H,8H2,1-4H3,(H,16,17).
What are the key properties of 3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 332.45 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl-[methyl(propan-2-yl)sulfamoyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76909942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).