methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C15H18Br2N2O4S — CID 5140197

IUPACmethyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2(C)CC2(Br)Br)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C15H18Br2N2O4S/c1-7-8(12(21)23-5)10(24-9(7)11(20)19(3)4)18-13(22)14(2)6-15(14,16)17/h6H2,1-5H3,(H,18,22)
InChIKeyBIHYLBXPDDSOKY-UHFFFAOYSA-N
MW482.19 g/mol
LogP3.38
Rot. Bonds4

About methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 5140197) has the molecular formula C15H18Br2N2O4S and a molecular weight of 482.19 g/mol. Its IUPAC name is methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID5140197
Molecular FormulaC15H18Br2N2O4S
Molecular Weight482.19 g/mol
Exact Mass479.94
IUPAC Namemethyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2(C)CC2(Br)Br)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C15H18Br2N2O4S/c1-7-8(12(21)23-5)10(24-9(7)11(20)19(3)4)18-13(22)14(2)6-15(14,16)17/h6H2,1-5H3,(H,18,22)
InChIKeyBIHYLBXPDDSOKY-UHFFFAOYSA-N
XLogP3.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.19
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4205086
methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651567
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
CID 19653726
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pentylcarbamothioylamino)thiophene-3-carboxylate
CID 19650752
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 22200488
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioylamino]thiophene-3-carboxylate
CID 17378667
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651349
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate
CID 4108131
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27521018
methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651650
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19649506

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 5140197) is methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2(C)CC2(Br)Br)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is BIHYLBXPDDSOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2N2O4S/c1-7-8(12(21)23-5)10(24-9(7)11(20)19(3)4)18-13(22)14(2)6-15(14,16)17/h6H2,1-5H3,(H,18,22).
What are the key properties of methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 482.19 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 5140197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).