methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C12H14Cl2N2O4S — CID 4205086

IUPACmethyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(Cl)Cl)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C12H14Cl2N2O4S/c1-5-6(12(19)20-4)10(15-9(17)8(13)14)21-7(5)11(18)16(2)3/h8H,1-4H3,(H,15,17)
InChIKeyWOOJSTRBOQDVFL-UHFFFAOYSA-N
MW353.23 g/mol
LogP2.29
Rot. Bonds4

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

methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 4205086) has the molecular formula C12H14Cl2N2O4S and a molecular weight of 353.23 g/mol. Its IUPAC name is methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID4205086
Molecular FormulaC12H14Cl2N2O4S
Molecular Weight353.23 g/mol
Exact Mass352.01
IUPAC Namemethyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(Cl)Cl)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C12H14Cl2N2O4S/c1-5-6(12(19)20-4)10(15-9(17)8(13)14)21-7(5)11(18)16(2)3/h8H,1-4H3,(H,15,17)
InChIKeyWOOJSTRBOQDVFL-UHFFFAOYSA-N
XLogP2.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 52.29
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-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
propan-2-yl 2-[(2,2-dichloroacetyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1028227
methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5140197
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-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
CID 19653726
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioylamino]thiophene-3-carboxylate
CID 17378667
methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651567
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651349
methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1294571
methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2955981
4-[[5-(dimethylcarbamoyl)-3-methoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498544

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 4205086) is methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(Cl)Cl)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is WOOJSTRBOQDVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4S/c1-5-6(12(19)20-4)10(15-9(17)8(13)14)21-7(5)11(18)16(2)3/h8H,1-4H3,(H,15,17).
What are the key properties of methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 353.23 g/mol, XLogP of 2.29, 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-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4205086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).