ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate

C15H12N4O2S — CID 135529833

IUPACethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc[nH]2)c2ccc3[nH]snc3c12
InChIInChI=1S/C15H12N4O2S/c1-2-21-15(20)14-11-8(5-6-10-13(11)19-22-18-10)12(17-14)9-4-3-7-16-9/h3-7,16,18H,2H2,1H3
InChIKeyFSEJSSKTTCCJJP-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.34
Rot. Bonds3

About ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate

ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate (PubChem CID 135529833) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate
PubChem CID135529833
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Nameethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc[nH]2)c2ccc3[nH]snc3c12
InChIInChI=1S/C15H12N4O2S/c1-2-21-15(20)14-11-8(5-6-10-13(11)19-22-18-10)12(17-14)9-4-3-7-16-9/h3-7,16,18H,2H2,1H3
InChIKeyFSEJSSKTTCCJJP-UHFFFAOYSA-N
XLogP3.34
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate with MolForge

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Related Compounds

diethyl 4-methyl-5H-pyrido[4,3-b]indole-1,3-dicarboxylate
CID 102268938
tert-butyl 4-ethyl-5-[[6-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazol-8-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 102070328
ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate
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ethyl 5-(1H-pyrrol-2-ylmethyl)-1H-imidazole-2-carboxylate
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ethyl 2-methyl-1H-benzimidazole-4-carboxylate
CID 18680979
ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 142432557
ethyl 3-chloro-4-hydroxy-7-phenyl-1H-pyrrolo[2,3-c]pyridine-5-carboxylate
CID 91276615
ethyl 5-methyl-2-thiophen-2-yl-1H-imidazole-4-carboxylate
CID 70858476
[2-(diethylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
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ethyl 5-(2-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 22437391
ethyl 1H-pyrazolo[4,5-c]pyridine-4-carboxylate
CID 76847175

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate?
The IUPAC name of ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate (CID 135529833) is ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate.
What is the SMILES notation for ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate?
The canonical SMILES for ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate is CCOC(=O)c1nc(-c2ccc[nH]2)c2ccc3[nH]snc3c12.
What is the InChIKey of ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate?
The InChIKey is FSEJSSKTTCCJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-2-21-15(20)14-11-8(5-6-10-13(11)19-22-18-10)12(17-14)9-4-3-7-16-9/h3-7,16,18H,2H2,1H3.
What are the key properties of ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate?
ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1H-pyrrol-2-yl)-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-8-carboxylate is sourced from PubChem (CID 135529833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).