ethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate

C22H22N2O5S — CID 71459259

IUPACethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate
SMILESCCOC(=O)c1c2c(c(C)n1C)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIInChI=1S/C22H22N2O5S/c1-4-29-22(26)20-16-11-10-14-12-17(30(27,28)15-8-6-5-7-9-15)21(25)23-19(14)18(16)13(2)24(20)3/h5-9,12H,4,10-11H2,1-3H3,(H,23,25)
InChIKeyOKHLPWHCQJJBAE-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.80
Rot. Bonds4

About ethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate

ethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate (PubChem CID 71459259) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate
PubChem CID71459259
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Nameethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate
SMILESCCOC(=O)c1c2c(c(C)n1C)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIInChI=1S/C22H22N2O5S/c1-4-29-22(26)20-16-11-10-14-12-17(30(27,28)15-8-6-5-7-9-15)21(25)23-19(14)18(16)13(2)24(20)3/h5-9,12H,4,10-11H2,1-3H3,(H,23,25)
InChIKeyOKHLPWHCQJJBAE-UHFFFAOYSA-N
XLogP2.80
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate (CID 71459259) is ethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate is CCOC(=O)c1c2c(c(C)n1C)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate?
The InChIKey is OKHLPWHCQJJBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-4-29-22(26)20-16-11-10-14-12-17(30(27,28)15-8-6-5-7-9-15)21(25)23-19(14)18(16)13(2)24(20)3/h5-9,12H,4,10-11H2,1-3H3,(H,23,25).
What are the key properties of ethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate?
ethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinoline-7-carboxylate is sourced from PubChem (CID 71459259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).