methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate

C11H13NO4S — CID 19354876

IUPACmethyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
SMILESCNC1CS(=O)(=O)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C11H13NO4S/c1-12-9-6-17(14,15)10-5-7(11(13)16-2)3-4-8(9)10/h3-5,9,12H,6H2,1-2H3
InChIKeyASZPMIHASDSYBJ-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.52
Rot. Bonds2

About methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate

methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate (PubChem CID 19354876) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
PubChem CID19354876
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Namemethyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
SMILESCNC1CS(=O)(=O)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C11H13NO4S/c1-12-9-6-17(14,15)10-5-7(11(13)16-2)3-4-8(9)10/h3-5,9,12H,6H2,1-2H3
InChIKeyASZPMIHASDSYBJ-UHFFFAOYSA-N
XLogP0.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19354917
methyl 5-methyl-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxylate
CID 20824507
methyl 3-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505320
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-8-carboxylate
CID 115098796
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19355181
methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate
CID 19354747
methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 70322772
N-(diaminomethylidene)-3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxamide;methyl 3-hydroxy-1,1-dioxo-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 158409721
methyl 4-cyclopropyl-3-[methyl(oxido)amino]benzoate
CID 163773913

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate (CID 19354876) is methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate is CNC1CS(=O)(=O)c2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate?
The InChIKey is ASZPMIHASDSYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-12-9-6-17(14,15)10-5-7(11(13)16-2)3-4-8(9)10/h3-5,9,12H,6H2,1-2H3.
What are the key properties of methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate?
methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate has a molecular weight of 255.29 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylamino)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 19354876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).