methyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate

C16H23NO4S2 — CID 162639486

IUPACmethyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H23NO4S2/c1-12(2)6-5-7-13(3)8-10-17-23(19,20)14-9-11-22-15(14)16(18)21-4/h6,8-9,11,17H,5,7,10H2,1-4H3/b13-8+
InChIKeyREJRNPAVFJUSAJ-MDWZMJQESA-N
MW357.50 g/mol
LogP3.51
Rot. Bonds8

About methyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 162639486) has the molecular formula C16H23NO4S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is methyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID162639486
Molecular FormulaC16H23NO4S2
Molecular Weight357.50 g/mol
Exact Mass357.11
IUPAC Namemethyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H23NO4S2/c1-12(2)6-5-7-13(3)8-10-17-23(19,20)14-9-11-22-15(14)16(18)21-4/h6,8-9,11,17H,5,7,10H2,1-4H3/b13-8+
InChIKeyREJRNPAVFJUSAJ-MDWZMJQESA-N
XLogP3.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate
CID 101012
2-Thiophenecarboxylic acid, 3-(isocyanatosulfonyl)-, methyl ester
CID 157296
2-Thiophenecarboxylic Acid, 3-(((2-Methoxy-2-Oxoethyl)Amino)Sulfonyl)-, Methyl Ester
CID 717593
methyl 3-(N-methylsulfamoyl)thiophene-2-carboxylate
CID 12906749
Methyl 3-[(1,1-dioxothiolan-3-yl)sulfamoyl]thiophene-2-carboxylate
CID 2810893
Methyl 3-(pyrrolidin-1-ylsulfonyl)thiophene-2-carboxylate
CID 6852111
Methyl 3-{[(2s)-1-methoxy-1-oxopropan-2-yl]sulfamoyl}thiophene-2-carboxylate
CID 129883316
Methyl 3-{[(2r)-1-methoxy-1-oxopropan-2-yl]sulfamoyl}thiophene-2-carboxylate
CID 129883447
Methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate
CID 164681709
Methyl 3-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylate
CID 78877928
Methyl 4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)thiophene-2-carboxylate
CID 102747797
Methyl 4-methyl-3-(3,3,3-trifluoropropylsulfamoyl)thiophene-2-carboxylate
CID 102748738

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate (CID 162639486) is methyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is REJRNPAVFJUSAJ-MDWZMJQESA-N. The full InChI is InChI=1S/C16H23NO4S2/c1-12(2)6-5-7-13(3)8-10-17-23(19,20)14-9-11-22-15(14)16(18)21-4/h6,8-9,11,17H,5,7,10H2,1-4H3/b13-8+.
What are the key properties of methyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 357.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 162639486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).