methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate

C16H13Cl3N2O4S — CID 67077772

IUPACmethyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H13Cl3N2O4S/c1-25-13(22)11-8-10(7-9-5-3-2-4-6-9)26-12(11)20-15(24)21-14(23)16(17,18)19/h2-6,8H,7H2,1H3,(H2,20,21,23,24)
InChIKeyZKVZTRCSEVULGO-UHFFFAOYSA-N
MW435.72 g/mol
LogP4.14
Rot. Bonds4

About methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate

methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate (PubChem CID 67077772) has the molecular formula C16H13Cl3N2O4S and a molecular weight of 435.72 g/mol. Its IUPAC name is methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate
PubChem CID67077772
Molecular FormulaC16H13Cl3N2O4S
Molecular Weight435.72 g/mol
Exact Mass433.97
IUPAC Namemethyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H13Cl3N2O4S/c1-25-13(22)11-8-10(7-9-5-3-2-4-6-9)26-12(11)20-15(24)21-14(23)16(17,18)19/h2-6,8H,7H2,1H3,(H2,20,21,23,24)
InChIKeyZKVZTRCSEVULGO-UHFFFAOYSA-N
XLogP4.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.72
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate (CID 67077772) is methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=O)NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate?
The InChIKey is ZKVZTRCSEVULGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O4S/c1-25-13(22)11-8-10(7-9-5-3-2-4-6-9)26-12(11)20-15(24)21-14(23)16(17,18)19/h2-6,8H,7H2,1H3,(H2,20,21,23,24).
What are the key properties of methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate has a molecular weight of 435.72 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 67077772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).