methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate

C21H18N2O3S — CID 139787233

IUPACmethyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate
SMILESCOC(=O)c1sc2c(c1N)c1ccccc1c(=O)n2-c1c(C)cccc1C
InChIInChI=1S/C21H18N2O3S/c1-11-7-6-8-12(2)17(11)23-19(24)14-10-5-4-9-13(14)15-16(22)18(21(25)26-3)27-20(15)23/h4-10H,22H2,1-3H3
InChIKeyVJRHSOJTVIRIKJ-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.19
Rot. Bonds2

About methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate

methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate (PubChem CID 139787233) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate
PubChem CID139787233
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Namemethyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate
SMILESCOC(=O)c1sc2c(c1N)c1ccccc1c(=O)n2-c1c(C)cccc1C
InChIInChI=1S/C21H18N2O3S/c1-11-7-6-8-12(2)17(11)23-19(24)14-10-5-4-9-13(14)15-16(22)18(21(25)26-3)27-20(15)23/h4-10H,22H2,1-3H3
InChIKeyVJRHSOJTVIRIKJ-UHFFFAOYSA-N
XLogP4.19
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate with MolForge

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Related Compounds

methyl 1-amino-4-methyl-5-oxothieno[2,3-c]isoquinoline-2-carboxylate
CID 139787208
methyl 1-amino-4-(4-nitrophenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate
CID 139787222
dimethyl 2-benzothiophene-1,3-dicarboxylate
CID 24977408
methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 22589950
methyl 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate
CID 67132488
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
CID 50988559
methyl 2-amino-4-methyl-1-benzothiophene-3-carboxylate
CID 130154146
ethyl 3-amino-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxylate
CID 11369716
methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate
CID 63398490
methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate
CID 12695141
methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate;pyridine
CID 160853346
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate (CID 139787233) is methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate is COC(=O)c1sc2c(c1N)c1ccccc1c(=O)n2-c1c(C)cccc1C.
What is the InChIKey of methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate?
The InChIKey is VJRHSOJTVIRIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-11-7-6-8-12(2)17(11)23-19(24)14-10-5-4-9-13(14)15-16(22)18(21(25)26-3)27-20(15)23/h4-10H,22H2,1-3H3.
What are the key properties of methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate?
methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4-(2,6-dimethylphenyl)-5-oxothieno[2,3-c]isoquinoline-2-carboxylate is sourced from PubChem (CID 139787233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).