ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

C19H20N4O5S — CID 46611337

IUPACethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OCC(=O)Nc2cccc3nsnc23)c1C
InChIInChI=1S/C19H20N4O5S/c1-4-27-19(26)13-8-11(2)23(12(13)3)9-17(25)28-10-16(24)20-14-6-5-7-15-18(14)22-29-21-15/h5-8H,4,9-10H2,1-3H3,(H,20,24)
InChIKeyZCUFKTBURXEVTJ-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.47
Rot. Bonds7

About ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 46611337) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID46611337
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Nameethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OCC(=O)Nc2cccc3nsnc23)c1C
InChIInChI=1S/C19H20N4O5S/c1-4-27-19(26)13-8-11(2)23(12(13)3)9-17(25)28-10-16(24)20-14-6-5-7-15-18(14)22-29-21-15/h5-8H,4,9-10H2,1-3H3,(H,20,24)
InChIKeyZCUFKTBURXEVTJ-UHFFFAOYSA-N
XLogP2.47
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46611159
ethyl 1-[2-[2-(4-chloro-2-methylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979241
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 7758270
ethyl 1-[2-[2-(2-chloro-4-fluoroanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8979092
ethyl 1-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 8003594
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7696387
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775691
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
CID 7874873
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 16523535
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 16525238
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846830
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227914

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 46611337) is ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)OCC(=O)Nc2cccc3nsnc23)c1C.
What is the InChIKey of ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is ZCUFKTBURXEVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-4-27-19(26)13-8-11(2)23(12(13)3)9-17(25)28-10-16(24)20-14-6-5-7-15-18(14)22-29-21-15/h5-8H,4,9-10H2,1-3H3,(H,20,24).
What are the key properties of ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethoxy]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 46611337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).