ethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate

C21H20N2O5S — CID 71459262

IUPACethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c2c1CCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2
InChIInChI=1S/C21H20N2O5S/c1-3-28-21(25)19-15-10-9-13-11-16(29(26,27)14-7-5-4-6-8-14)20(24)23-18(13)17(15)12(2)22-19/h4-8,11,22H,3,9-10H2,1-2H3,(H,23,24)
InChIKeyQFLWFLHTGAIFAX-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.79
Rot. Bonds4

About ethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate

ethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate (PubChem CID 71459262) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate
PubChem CID71459262
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Nameethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c2c1CCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2
InChIInChI=1S/C21H20N2O5S/c1-3-28-21(25)19-15-10-9-13-11-16(29(26,27)14-7-5-4-6-8-14)20(24)23-18(13)17(15)12(2)22-19/h4-8,11,22H,3,9-10H2,1-2H3,(H,23,24)
InChIKeyQFLWFLHTGAIFAX-UHFFFAOYSA-N
XLogP2.79
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate (CID 71459262) is ethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate is CCOC(=O)c1[nH]c(C)c2c1CCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate?
The InChIKey is QFLWFLHTGAIFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-28-21(25)19-15-10-9-13-11-16(29(26,27)14-7-5-4-6-8-14)20(24)23-18(13)17(15)12(2)22-19/h4-8,11,22H,3,9-10H2,1-2H3,(H,23,24).
What are the key properties of ethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate?
ethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylate is sourced from PubChem (CID 71459262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).