[(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate

C12H5Br2Cl2NO3S — CID 57112508

IUPAC[(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate
SMILESO=C(ONC(=O)c1ccc(Cl)cc1Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H5Br2Cl2NO3S/c13-7-4-9(21-10(7)14)12(19)20-17-11(18)6-2-1-5(15)3-8(6)16/h1-4H,(H,17,18)
InChIKeyJHFHCOHFVRTELR-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.08
Rot. Bonds2

About [(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate

[(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate (PubChem CID 57112508) has the molecular formula C12H5Br2Cl2NO3S and a molecular weight of 473.96 g/mol. Its IUPAC name is [(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate
PubChem CID57112508
Molecular FormulaC12H5Br2Cl2NO3S
Molecular Weight473.96 g/mol
Exact Mass470.77
IUPAC Name[(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate
SMILESO=C(ONC(=O)c1ccc(Cl)cc1Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H5Br2Cl2NO3S/c13-7-4-9(21-10(7)14)12(19)20-17-11(18)6-2-1-5(15)3-8(6)16/h1-4H,(H,17,18)
InChIKeyJHFHCOHFVRTELR-UHFFFAOYSA-N
XLogP5.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4,5-dibromothiophen-2-yl)-(2,5-dichlorophenyl)methanone
CID 80532703
(4-chloro-2-methylphenyl) 4,5-dibromothiophene-2-carboxylate
CID 19205225
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987562
(3,3-dimethylbut-1-en-2-ylamino) 2,4-dichlorobenzoate
CID 2195216
2,4-dichloro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340977
methyl 2-[(2,4-dichlorobenzoyl)amino]oxyacetate
CID 86120653
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 135738012
4,5-dibromo-N-(5-carbamoyl-2-chlorophenyl)thiophene-2-carboxamide
CID 78954012
N-(2-amino-4-bromo-6-methylphenyl)-2,4-dichlorobenzamide
CID 43549936
ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 1219793
(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methanone
CID 114024414

Frequently Asked Questions

What is the IUPAC name of [(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate (CID 57112508) is [(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate is O=C(ONC(=O)c1ccc(Cl)cc1Cl)c1cc(Br)c(Br)s1.
What is the InChIKey of [(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is JHFHCOHFVRTELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br2Cl2NO3S/c13-7-4-9(21-10(7)14)12(19)20-17-11(18)6-2-1-5(15)3-8(6)16/h1-4H,(H,17,18).
What are the key properties of [(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate?
[(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 473.96 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4-dichlorobenzoyl)amino] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 57112508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).