ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate

C24H26N2O6S — CID 139185272

IUPACethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate
SMILESCCOC(=O)N1c2ccccc2C2=C(CCN2S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC(=O)OC
InChIInChI=1S/C24H26N2O6S/c1-4-32-24(28)26-20-8-6-5-7-18(20)23-19(21(26)15-22(27)31-3)13-14-25(23)33(29,30)17-11-9-16(2)10-12-17/h5-12,21H,4,13-15H2,1-3H3/t21-/m0/s1
InChIKeyOXWNVIYAQFCQEF-NRFANRHFSA-N
MW470.55 g/mol
LogP3.71
Rot. Bonds5

About ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate

ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate (PubChem CID 139185272) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate
PubChem CID139185272
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Nameethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate
SMILESCCOC(=O)N1c2ccccc2C2=C(CCN2S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC(=O)OC
InChIInChI=1S/C24H26N2O6S/c1-4-32-24(28)26-20-8-6-5-7-18(20)23-19(21(26)15-22(27)31-3)13-14-25(23)33(29,30)17-11-9-16(2)10-12-17/h5-12,21H,4,13-15H2,1-3H3/t21-/m0/s1
InChIKeyOXWNVIYAQFCQEF-NRFANRHFSA-N
XLogP3.71
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
methyl 2-[7-methyl-5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 102042184
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl 4-[3-methylidene-1-(4-methylphenyl)sulfonyl-2H-indol-2-yl]butanoate
CID 11501904
ethyl 1-methyl-5-(4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
CID 67505477
methyl 2-[5-(benzenesulfonyl)-7,9-dimethyl-6H-phenanthridin-6-yl]acetate
CID 102042186
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate (CID 139185272) is ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate is CCOC(=O)N1c2ccccc2C2=C(CCN2S(=O)(=O)c2ccc(C)cc2)[C@@H]1CC(=O)OC.
What is the InChIKey of ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate?
The InChIKey is OXWNVIYAQFCQEF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-4-32-24(28)26-20-8-6-5-7-18(20)23-19(21(26)15-22(27)31-3)13-14-25(23)33(29,30)17-11-9-16(2)10-12-17/h5-12,21H,4,13-15H2,1-3H3/t21-/m0/s1.
What are the key properties of ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate?
ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrrolo[3,2-c]quinoline-5-carboxylate is sourced from PubChem (CID 139185272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).