[5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate

C14H9Br2Cl3N2O5S — CID 130406536

IUPAC[5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate
SMILESCC(=O)Oc1c(Br)cc2c(C(N)=O)c(NC(=O)OCC(Cl)(Cl)Cl)sc2c1Br
InChIInChI=1S/C14H9Br2Cl3N2O5S/c1-4(22)26-9-6(15)2-5-7(11(20)23)12(27-10(5)8(9)16)21-13(24)25-3-14(17,18)19/h2H,3H2,1H3,(H2,20,23)(H,21,24)
InChIKeyJQOIYRGAIVSKLI-UHFFFAOYSA-N
MW583.47 g/mol
LogP5.37
Rot. Bonds4

About [5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate

[5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate (PubChem CID 130406536) has the molecular formula C14H9Br2Cl3N2O5S and a molecular weight of 583.47 g/mol. Its IUPAC name is [5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate.

Molecular Properties

Compound Name[5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate
PubChem CID130406536
Molecular FormulaC14H9Br2Cl3N2O5S
Molecular Weight583.47 g/mol
Exact Mass579.77
IUPAC Name[5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate
SMILESCC(=O)Oc1c(Br)cc2c(C(N)=O)c(NC(=O)OCC(Cl)(Cl)Cl)sc2c1Br
InChIInChI=1S/C14H9Br2Cl3N2O5S/c1-4(22)26-9-6(15)2-5-7(11(20)23)12(27-10(5)8(9)16)21-13(24)25-3-14(17,18)19/h2H,3H2,1H3,(H2,20,23)(H,21,24)
InChIKeyJQOIYRGAIVSKLI-UHFFFAOYSA-N
XLogP5.37
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.47
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate?
The IUPAC name of [5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate (CID 130406536) is [5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate.
What is the SMILES notation for [5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate?
The canonical SMILES for [5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate is CC(=O)Oc1c(Br)cc2c(C(N)=O)c(NC(=O)OCC(Cl)(Cl)Cl)sc2c1Br.
What is the InChIKey of [5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate?
The InChIKey is JQOIYRGAIVSKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2Cl3N2O5S/c1-4(22)26-9-6(15)2-5-7(11(20)23)12(27-10(5)8(9)16)21-13(24)25-3-14(17,18)19/h2H,3H2,1H3,(H2,20,23)(H,21,24).
What are the key properties of [5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate?
[5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate has a molecular weight of 583.47 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dibromo-3-carbamoyl-2-(2,2,2-trichloroethoxycarbonylamino)-1-benzothiophen-6-yl] acetate is sourced from PubChem (CID 130406536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).