methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate

C9H8Cl3NO3S — CID 2807911

IUPACmethyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl3NO3S/c1-4-3-17-6(7(14)16-2)5(4)13-8(15)9(10,11)12/h3H,1-2H3,(H,13,15)
InChIKeyNHYONGWGGBODOX-UHFFFAOYSA-N
MW316.59 g/mol
LogP3.15
Rot. Bonds2

About methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate

methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate (PubChem CID 2807911) has the molecular formula C9H8Cl3NO3S and a molecular weight of 316.59 g/mol. Its IUPAC name is methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
PubChem CID2807911
Molecular FormulaC9H8Cl3NO3S
Molecular Weight316.59 g/mol
Exact Mass314.93
IUPAC Namemethyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl3NO3S/c1-4-3-17-6(7(14)16-2)5(4)13-8(15)9(10,11)12/h3H,1-2H3,(H,13,15)
InChIKeyNHYONGWGGBODOX-UHFFFAOYSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate
CID 56763731
methyl 4-methyl-3-(piperidine-3-carbonylamino)thiophene-2-carboxylate
CID 114915597
methyl 3-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-methylthiophene-2-carboxylate
CID 99623538
methyl 4-methyl-3-(2H-triazole-4-carbonylamino)thiophene-2-carboxylate
CID 114916114
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 3-(cyclohexanecarbonylamino)-4-methylthiophene-2-carboxylate
CID 3811641
methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915742
5-[(2-methoxycarbonyl-4-methylthiophen-3-yl)amino]-5-oxopentanoic acid
CID 114915310
methyl 4-methyl-3-[(6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate
CID 114916262
methyl 4-methyl-3-[(1-methylimidazole-4-carbonyl)amino]thiophene-2-carboxylate
CID 114022860
methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915667

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate (CID 2807911) is methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate?
The InChIKey is NHYONGWGGBODOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3NO3S/c1-4-3-17-6(7(14)16-2)5(4)13-8(15)9(10,11)12/h3H,1-2H3,(H,13,15).
What are the key properties of methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate?
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate has a molecular weight of 316.59 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2807911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).