methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate

C12H14Cl3NO3S — CID 2807747

IUPACmethyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H14Cl3NO3S/c1-11(2,3)7-5-6(8(20-7)9(17)19-4)16-10(18)12(13,14)15/h5H,1-4H3,(H,16,18)
InChIKeyORTVUCHJMAXAOM-UHFFFAOYSA-N
MW358.67 g/mol
LogP4.14
Rot. Bonds2

About methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate

methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate (PubChem CID 2807747) has the molecular formula C12H14Cl3NO3S and a molecular weight of 358.67 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
PubChem CID2807747
Molecular FormulaC12H14Cl3NO3S
Molecular Weight358.67 g/mol
Exact Mass356.98
IUPAC Namemethyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H14Cl3NO3S/c1-11(2,3)7-5-6(8(20-7)9(17)19-4)16-10(18)12(13,14)15/h5H,1-4H3,(H,16,18)
InChIKeyORTVUCHJMAXAOM-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate (CID 2807747) is methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate?
The InChIKey is ORTVUCHJMAXAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO3S/c1-11(2,3)7-5-6(8(20-7)9(17)19-4)16-10(18)12(13,14)15/h5H,1-4H3,(H,16,18).
What are the key properties of methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate?
methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate has a molecular weight of 358.67 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2807747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).