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

C21H20N2O5S — CID 46897972

IUPACethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1C)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIInChI=1S/C21H20N2O5S/c1-3-28-21(25)16-11-14-10-9-13-12-17(20(24)22-18(13)19(14)23(16)2)29(26,27)15-7-5-4-6-8-15/h4-8,11-12H,3,9-10H2,1-2H3,(H,22,24)
InChIKeyRZTILDDUQGGHPS-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.49
Rot. Bonds4

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

ethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate (PubChem CID 46897972) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
PubChem CID46897972
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Nameethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1C)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIInChI=1S/C21H20N2O5S/c1-3-28-21(25)16-11-14-10-9-13-12-17(20(24)22-18(13)19(14)23(16)2)29(26,27)15-7-5-4-6-8-15/h4-8,11-12H,3,9-10H2,1-2H3,(H,22,24)
InChIKeyRZTILDDUQGGHPS-UHFFFAOYSA-N
XLogP2.49
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The IUPAC name of ethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate (CID 46897972) is ethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The canonical SMILES for ethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate is CCOC(=O)c1cc2c(n1C)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2.
What is the InChIKey of ethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The InChIKey is RZTILDDUQGGHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-28-21(25)16-11-14-10-9-13-12-17(20(24)22-18(13)19(14)23(16)2)29(26,27)15-7-5-4-6-8-15/h4-8,11-12H,3,9-10H2,1-2H3,(H,22,24).
What are the key properties of ethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
ethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(benzenesulfonyl)-1-methyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate is sourced from PubChem (CID 46897972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).