(3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

C25H24N2O3S — CID 132965701

IUPAC(3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESCOc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)NC2CCS(=O)C2)cc1
InChIInChI=1S/C25H24N2O3S/c1-30-19-9-6-16(7-10-19)14-17-8-11-21-23(25(28)26-18-12-13-31(29)15-18)20-4-2-3-5-22(20)27-24(17)21/h2-7,9-10,14,18H,8,11-13,15H2,1H3,(H,26,28)/b17-14+
InChIKeyKWBFVGXIFNPXDT-SAPNQHFASA-N
MW432.55 g/mol
LogP3.98
Rot. Bonds4

About (3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide

(3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (PubChem CID 132965701) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is (3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

Compound Name(3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
PubChem CID132965701
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name(3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
SMILESCOc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)NC2CCS(=O)C2)cc1
InChIInChI=1S/C25H24N2O3S/c1-30-19-9-6-16(7-10-19)14-17-8-11-21-23(25(28)26-18-12-13-31(29)15-18)20-4-2-3-5-22(20)27-24(17)21/h2-7,9-10,14,18H,8,11-13,15H2,1H3,(H,26,28)/b17-14+
InChIKeyKWBFVGXIFNPXDT-SAPNQHFASA-N
XLogP3.98
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3Z)-N-(1-hydroxypropan-2-yl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 78856882
N-[3-(dimethylamino)propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 76859122
3-benzylidene-N-(1-carbamoylpiperidin-4-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 103599408
(3Z)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 55530318
(3E)-N-[3-(carbamoylamino)phenyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 55552990
(2-methoxy-2-oxoethyl) (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16568709
N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 55962053
[(3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-(4-methylidenepiperidin-1-yl)methanone
CID 56575803
cyanomethyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6529918
[2-(ethylamino)-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 92934183
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26828571
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6532481

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The IUPAC name of (3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide (CID 132965701) is (3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide.
What is the SMILES notation for (3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The canonical SMILES for (3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)NC2CCS(=O)C2)cc1.
What is the InChIKey of (3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
The InChIKey is KWBFVGXIFNPXDT-SAPNQHFASA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-30-19-9-6-16(7-10-19)14-17-8-11-21-23(25(28)26-18-12-13-31(29)15-18)20-4-2-3-5-22(20)27-24(17)21/h2-7,9-10,14,18H,8,11-13,15H2,1H3,(H,26,28)/b17-14+.
What are the key properties of (3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide?
(3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-methoxyphenyl)methylidene]-N-(1-oxothiolan-3-yl)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 132965701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).