methyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate

C17H10F3NO4S — CID 6480733

IUPACmethyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C17H10F3NO4S/c1-25-16(24)13-6-10-14(23)11(7-12(22)15(10)26-13)21-9-4-2-8(3-5-9)17(18,19)20/h2-7,21H,1H3
InChIKeyVRFIFRVNFLIWQQ-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.93
Rot. Bonds3

About methyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate

methyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate (PubChem CID 6480733) has the molecular formula C17H10F3NO4S and a molecular weight of 381.33 g/mol. Its IUPAC name is methyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate
PubChem CID6480733
Molecular FormulaC17H10F3NO4S
Molecular Weight381.33 g/mol
Exact Mass381.03
IUPAC Namemethyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C17H10F3NO4S/c1-25-16(24)13-6-10-14(23)11(7-12(22)15(10)26-13)21-9-4-2-8(3-5-9)17(18,19)20/h2-7,21H,1H3
InChIKeyVRFIFRVNFLIWQQ-UHFFFAOYSA-N
XLogP3.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.93
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 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate (CID 6480733) is methyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of methyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate?
The InChIKey is VRFIFRVNFLIWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO4S/c1-25-16(24)13-6-10-14(23)11(7-12(22)15(10)26-13)21-9-4-2-8(3-5-9)17(18,19)20/h2-7,21H,1H3.
What are the key properties of methyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate?
methyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate has a molecular weight of 381.33 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,7-dioxo-5-[4-(trifluoromethyl)anilino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6480733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).