methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate

C16H9BrClNO4S — CID 6480745

IUPACmethyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(Br)cc1)C2=O
InChIInChI=1S/C16H9BrClNO4S/c1-23-16(22)10-6-9-13(20)12(11(18)14(21)15(9)24-10)19-8-4-2-7(17)3-5-8/h2-6,19H,1H3
InChIKeyOYIOZZOXZMUDIF-UHFFFAOYSA-N
MW426.68 g/mol
LogP4.24
Rot. Bonds3

About methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate

methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate (PubChem CID 6480745) has the molecular formula C16H9BrClNO4S and a molecular weight of 426.68 g/mol. Its IUPAC name is methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate
PubChem CID6480745
Molecular FormulaC16H9BrClNO4S
Molecular Weight426.68 g/mol
Exact Mass424.91
IUPAC Namemethyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(Br)cc1)C2=O
InChIInChI=1S/C16H9BrClNO4S/c1-23-16(22)10-6-9-13(20)12(11(18)14(21)15(9)24-10)19-8-4-2-7(17)3-5-8/h2-6,19H,1H3
InChIKeyOYIOZZOXZMUDIF-UHFFFAOYSA-N
XLogP4.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.68
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate (CID 6480745) is methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(Br)cc1)C2=O.
What is the InChIKey of methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate?
The InChIKey is OYIOZZOXZMUDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClNO4S/c1-23-16(22)10-6-9-13(20)12(11(18)14(21)15(9)24-10)19-8-4-2-7(17)3-5-8/h2-6,19H,1H3.
What are the key properties of methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate?
methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate has a molecular weight of 426.68 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6480745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).