[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C27H26N2O5S — CID 4015208

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCN(C(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccccc1)CC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C27H26N2O5S/c1-29(20-13-14-35(32,33)17-20)24(30)16-34-27(31)25-21-9-5-6-10-23(21)28-26-19(11-12-22(25)26)15-18-7-3-2-4-8-18/h2-10,15,20H,11-14,16-17H2,1H3
InChIKeySVGOLHJPPGCQHW-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.52
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 4015208) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID4015208
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCN(C(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccccc1)CC2)C1CCS(=O)(=O)C1
InChIInChI=1S/C27H26N2O5S/c1-29(20-13-14-35(32,33)17-20)24(30)16-34-27(31)25-21-9-5-6-10-23(21)28-26-19(11-12-22(25)26)15-18-7-3-2-4-8-18/h2-10,15,20H,11-14,16-17H2,1H3
InChIKeySVGOLHJPPGCQHW-UHFFFAOYSA-N
XLogP3.52
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98295701
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (4Z)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98295702
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (3Z)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409077
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (4E)-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6084226
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5001022
[2-(N-methylanilino)-2-oxoethyl] 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5167401
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 98419299
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786570
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135733891
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 129449737
(2-methoxy-2-oxoethyl) (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135686790
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 35716259

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 4015208) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is CN(C(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccccc1)CC2)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is SVGOLHJPPGCQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-29(20-13-14-35(32,33)17-20)24(30)16-34-27(31)25-21-9-5-6-10-23(21)28-26-19(11-12-22(25)26)15-18-7-3-2-4-8-18/h2-10,15,20H,11-14,16-17H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 4015208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).