methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate

C12H13N3O3S — CID 114022860

IUPACmethyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1cn(C)cn1
InChIInChI=1S/C12H13N3O3S/c1-7-5-19-10(12(17)18-3)9(7)14-11(16)8-4-15(2)6-13-8/h4-6H,1-3H3,(H,14,16)
InChIKeyFKGLUCLWLJWNLF-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.83
Rot. Bonds3

About methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate

methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 114022860) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate
PubChem CID114022860
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Namemethyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1cn(C)cn1
InChIInChI=1S/C12H13N3O3S/c1-7-5-19-10(12(17)18-3)9(7)14-11(16)8-4-15(2)6-13-8/h4-6H,1-3H3,(H,14,16)
InChIKeyFKGLUCLWLJWNLF-UHFFFAOYSA-N
XLogP1.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylthiophene-2-carboxylate
CID 99623538
methyl 3-[(6-fluoropyridine-2-carbonyl)amino]-4-methylthiophene-2-carboxylate
CID 114915398
methyl 4-methyl-3-(2H-triazole-4-carbonylamino)thiophene-2-carboxylate
CID 114916114
methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylthiophene-2-carboxylate
CID 114914536
(3-chloro-4-methylthiophen-2-yl)-(1-methylimidazol-4-yl)methanone
CID 130509694
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807911
methyl 3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methylthiophene-2-carboxylate
CID 114916137
methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915742
methyl 3-[(4-chloro-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 102610428
methyl 3-[(3-chloro-5-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114916201
methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate
CID 103858088
methyl 5-methyl-2-[(1-methylimidazole-4-carbonyl)amino]benzoate
CID 103859709

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate (CID 114022860) is methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)c1cn(C)cn1.
What is the InChIKey of methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is FKGLUCLWLJWNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-7-5-19-10(12(17)18-3)9(7)14-11(16)8-4-15(2)6-13-8/h4-6H,1-3H3,(H,14,16).
What are the key properties of methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate?
methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 114022860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).