methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate

C16H10ClNO4S — CID 6480727

IUPACmethyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C16H10ClNO4S/c1-22-16(21)13-6-10-14(20)11(7-12(19)15(10)23-13)18-9-4-2-8(17)3-5-9/h2-7,18H,1H3
InChIKeyZMCQEPSUBZDSIW-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.56
Rot. Bonds3

About methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate

methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate (PubChem CID 6480727) has the molecular formula C16H10ClNO4S and a molecular weight of 347.78 g/mol. Its IUPAC name is methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
PubChem CID6480727
Molecular FormulaC16H10ClNO4S
Molecular Weight347.78 g/mol
Exact Mass347.00
IUPAC Namemethyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C16H10ClNO4S/c1-22-16(21)13-6-10-14(20)11(7-12(19)15(10)23-13)18-9-4-2-8(17)3-5-9/h2-7,18H,1H3
InChIKeyZMCQEPSUBZDSIW-UHFFFAOYSA-N
XLogP3.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate (CID 6480727) is methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(Cl)cc1)C2=O.
What is the InChIKey of methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate?
The InChIKey is ZMCQEPSUBZDSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO4S/c1-22-16(21)13-6-10-14(20)11(7-12(19)15(10)23-13)18-9-4-2-8(17)3-5-9/h2-7,18H,1H3.
What are the key properties of methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate?
methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate has a molecular weight of 347.78 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6480727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).