[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C27H26N2O5S — CID 5001022

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCc1ccc(C=C2CCc3c2nc2ccccc2c3C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C27H26N2O5S/c1-17-6-8-18(9-7-17)14-19-10-11-22-25(21-4-2-3-5-23(21)29-26(19)22)27(31)34-15-24(30)28-20-12-13-35(32,33)16-20/h2-9,14,20H,10-13,15-16H2,1H3,(H,28,30)
InChIKeyTVLWMMQVDWLVOT-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.49
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 5001022) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID5001022
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCc1ccc(C=C2CCc3c2nc2ccccc2c3C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C27H26N2O5S/c1-17-6-8-18(9-7-17)14-19-10-11-22-25(21-4-2-3-5-23(21)29-26(19)22)27(31)34-15-24(30)28-20-12-13-35(32,33)16-20/h2-9,14,20H,10-13,15-16H2,1H3,(H,28,30)
InChIKeyTVLWMMQVDWLVOT-UHFFFAOYSA-N
XLogP3.49
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98277801
[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-(cyclopentylcarbamoylamino)-2-oxoethyl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6524520
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4015208
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2646860
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 6601309
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502149
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502142
[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]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 97066000
(2-morpholin-4-yl-2-oxoethyl) (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6515861

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 5001022) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is Cc1ccc(C=C2CCc3c2nc2ccccc2c3C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is TVLWMMQVDWLVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-17-6-8-18(9-7-17)14-19-10-11-22-25(21-4-2-3-5-23(21)29-26(19)22)27(31)34-15-24(30)28-20-12-13-35(32,33)16-20/h2-9,14,20H,10-13,15-16H2,1H3,(H,28,30).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 5001022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).