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

C16H9ClINO4S — CID 6480746

IUPACmethyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(I)cc1)C2=O
InChIInChI=1S/C16H9ClINO4S/c1-23-16(22)10-6-9-13(20)12(11(17)14(21)15(9)24-10)19-8-4-2-7(18)3-5-8/h2-6,19H,1H3
InChIKeyBFSUFLUIHLGEIO-UHFFFAOYSA-N
MW473.68 g/mol
LogP4.08
Rot. Bonds3

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

methyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate (PubChem CID 6480746) has the molecular formula C16H9ClINO4S and a molecular weight of 473.68 g/mol. Its IUPAC name is methyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
PubChem CID6480746
Molecular FormulaC16H9ClINO4S
Molecular Weight473.68 g/mol
Exact Mass472.90
IUPAC Namemethyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(I)cc1)C2=O
InChIInChI=1S/C16H9ClINO4S/c1-23-16(22)10-6-9-13(20)12(11(17)14(21)15(9)24-10)19-8-4-2-7(18)3-5-8/h2-6,19H,1H3
InChIKeyBFSUFLUIHLGEIO-UHFFFAOYSA-N
XLogP4.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 54.08
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate (CID 6480746) is methyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(I)cc1)C2=O.
What is the InChIKey of methyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate?
The InChIKey is BFSUFLUIHLGEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClINO4S/c1-23-16(22)10-6-9-13(20)12(11(17)14(21)15(9)24-10)19-8-4-2-7(18)3-5-8/h2-6,19H,1H3.
What are the key properties of methyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate?
methyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate has a molecular weight of 473.68 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6480746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).