2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate

C13H9Br2Cl3N2O4S — CID 130426341

IUPAC2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate
SMILESCOc1c(Br)cc2c(C(N)=O)c(NC(=O)OCC(Cl)(Cl)Cl)sc2c1Br
InChIInChI=1S/C13H9Br2Cl3N2O4S/c1-23-8-5(14)2-4-6(10(19)21)11(25-9(4)7(8)15)20-12(22)24-3-13(16,17)18/h2H,3H2,1H3,(H2,19,21)(H,20,22)
InChIKeySSXFZJQHNJZRRS-UHFFFAOYSA-N
MW555.46 g/mol
LogP5.45
Rot. Bonds4

About 2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate

2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate (PubChem CID 130426341) has the molecular formula C13H9Br2Cl3N2O4S and a molecular weight of 555.46 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate
PubChem CID130426341
Molecular FormulaC13H9Br2Cl3N2O4S
Molecular Weight555.46 g/mol
Exact Mass551.77
IUPAC Name2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate
SMILESCOc1c(Br)cc2c(C(N)=O)c(NC(=O)OCC(Cl)(Cl)Cl)sc2c1Br
InChIInChI=1S/C13H9Br2Cl3N2O4S/c1-23-8-5(14)2-4-6(10(19)21)11(25-9(4)7(8)15)20-12(22)24-3-13(16,17)18/h2H,3H2,1H3,(H2,19,21)(H,20,22)
InChIKeySSXFZJQHNJZRRS-UHFFFAOYSA-N
XLogP5.45
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.46
LogP ≤ 55.45
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 2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate (CID 130426341) is 2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate is COc1c(Br)cc2c(C(N)=O)c(NC(=O)OCC(Cl)(Cl)Cl)sc2c1Br.
What is the InChIKey of 2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate?
The InChIKey is SSXFZJQHNJZRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2Cl3N2O4S/c1-23-8-5(14)2-4-6(10(19)21)11(25-9(4)7(8)15)20-12(22)24-3-13(16,17)18/h2H,3H2,1H3,(H2,19,21)(H,20,22).
What are the key properties of 2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate?
2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate has a molecular weight of 555.46 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(5,7-dibromo-3-carbamoyl-6-methoxy-1-benzothiophen-2-yl)carbamate is sourced from PubChem (CID 130426341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).