methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate

C10H9NO4S — CID 70322772

IUPACmethyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate
SMILES[H]/N=C1\CS(=O)(=O)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C10H9NO4S/c1-15-10(12)6-2-3-7-8(11)5-16(13,14)9(7)4-6/h2-4,11H,5H2,1H3/b11-8+
InChIKeyVJBSJHTUPJUHBJ-DHZHZOJOSA-N
MW239.25 g/mol
LogP0.63
Rot. Bonds1

About methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate

methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate (PubChem CID 70322772) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate
PubChem CID70322772
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Namemethyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate
SMILES[H]/N=C1\CS(=O)(=O)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C10H9NO4S/c1-15-10(12)6-2-3-7-8(11)5-16(13,14)9(7)4-6/h2-4,11H,5H2,1H3/b11-8+
InChIKeyVJBSJHTUPJUHBJ-DHZHZOJOSA-N
XLogP0.63
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate
CID 19354747
methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 5062203
methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate
CID 67635979
methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate
CID 19355027
methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate
CID 24699195
methyl 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylate
CID 24693634
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19354917
methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19354876
ethyl 1-imino-2,3-dihydroindene-5-carboxylate
CID 89172914
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19355181

Frequently Asked Questions

What is the IUPAC name of methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate (CID 70322772) is methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate is [H]/N=C1\CS(=O)(=O)c2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate?
The InChIKey is VJBSJHTUPJUHBJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-15-10(12)6-2-3-7-8(11)5-16(13,14)9(7)4-6/h2-4,11H,5H2,1H3/b11-8+.
What are the key properties of methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate?
methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate has a molecular weight of 239.25 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 70322772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).