ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate

C20H24N2O5S — CID 55661138

IUPACethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)c1C
InChIInChI=1S/C20H24N2O5S/c1-5-27-20(24)17-12(2)18(21-13(17)3)19(23)22-10-6-7-14-11-15(28(4,25)26)8-9-16(14)22/h8-9,11,21H,5-7,10H2,1-4H3
InChIKeyICGGYEZUBFARMD-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.80
Rot. Bonds4

About ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate (PubChem CID 55661138) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate
PubChem CID55661138
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Nameethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)c1C
InChIInChI=1S/C20H24N2O5S/c1-5-27-20(24)17-12(2)18(21-13(17)3)19(23)22-10-6-7-14-11-15(28(4,25)26)8-9-16(14)22/h8-9,11,21H,5-7,10H2,1-4H3
InChIKeyICGGYEZUBFARMD-UHFFFAOYSA-N
XLogP2.80
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 1-[4-(2-methoxyethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carbonyl]-2,3-dihydroindole-5-carboxylate
CID 55758937
4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3347334
(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55872658
N,N-diethyl-1-(3-methylsulfonylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435425
(5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55874204
methyl 5-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 51175289
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
CID 55873057
(4-chloro-2-iodophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55874081
N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide
CID 55872397
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 71890437
(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 47026550
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate (CID 55661138) is ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate?
The InChIKey is ICGGYEZUBFARMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-5-27-20(24)17-12(2)18(21-13(17)3)19(23)22-10-6-7-14-11-15(28(4,25)26)8-9-16(14)22/h8-9,11,21H,5-7,10H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55661138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).