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

C17H13NO4S — CID 6480730

IUPACmethyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(C)cc1)C2=O
InChIInChI=1S/C17H13NO4S/c1-9-3-5-10(6-4-9)18-12-8-13(19)16-11(15(12)20)7-14(23-16)17(21)22-2/h3-8,18H,1-2H3
InChIKeySFMONESJDGWRSO-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.22
Rot. Bonds3

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

methyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate (PubChem CID 6480730) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
PubChem CID6480730
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Namemethyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(C)cc1)C2=O
InChIInChI=1S/C17H13NO4S/c1-9-3-5-10(6-4-9)18-12-8-13(19)16-11(15(12)20)7-14(23-16)17(21)22-2/h3-8,18H,1-2H3
InChIKeySFMONESJDGWRSO-UHFFFAOYSA-N
XLogP3.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.22
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-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate (CID 6480730) is methyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(C)cc1)C2=O.
What is the InChIKey of methyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate?
The InChIKey is SFMONESJDGWRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-9-3-5-10(6-4-9)18-12-8-13(19)16-11(15(12)20)7-14(23-16)17(21)22-2/h3-8,18H,1-2H3.
What are the key properties of methyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate?
methyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6480730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).