methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate

C17H16N2O6S2 — CID 8708931

IUPACmethyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)sc(C)c1C
InChIInChI=1S/C17H16N2O6S2/c1-9-10(2)26-15(14(9)17(22)25-3)18-13(20)8-19-16(21)11-6-4-5-7-12(11)27(19,23)24/h4-7H,8H2,1-3H3,(H,18,20)
InChIKeyZWVJIQPFCAUXDP-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.93
Rot. Bonds4

About methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 8708931) has the molecular formula C17H16N2O6S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID8708931
Molecular FormulaC17H16N2O6S2
Molecular Weight408.46 g/mol
Exact Mass408.04
IUPAC Namemethyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)sc(C)c1C
InChIInChI=1S/C17H16N2O6S2/c1-9-10(2)26-15(14(9)17(22)25-3)18-13(20)8-19-16(21)11-6-4-5-7-12(11)27(19,23)24/h4-7H,8H2,1-3H3,(H,18,20)
InChIKeyZWVJIQPFCAUXDP-UHFFFAOYSA-N
XLogP1.93
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

dimethyl 5-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2689442
N-(2,3-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 959550
methyl 4,5-dimethyl-2-[[2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 8626312
2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate
CID 135787655
methyl 2-[[2-(3-aminopyrazol-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 62113370
N-(4-methyl-1,3-thiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7422975
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7422977
methyl 4,5-dimethyl-2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 7634137
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 31974666

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate (CID 8708931) is methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is ZWVJIQPFCAUXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S2/c1-9-10(2)26-15(14(9)17(22)25-3)18-13(20)8-19-16(21)11-6-4-5-7-12(11)27(19,23)24/h4-7H,8H2,1-3H3,(H,18,20).
What are the key properties of methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 8708931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).