ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate

C26H27NO3S — CID 89212804

IUPACethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate
SMILESC=C1CC(=O)C2=C(C1)NC(CCC)=C(C(=O)OCC)C2c1ccc(-c2ccccc2)s1
InChIInChI=1S/C26H27NO3S/c1-4-9-18-24(26(29)30-5-2)25(23-19(27-18)14-16(3)15-20(23)28)22-13-12-21(31-22)17-10-7-6-8-11-17/h6-8,10-13,25,27H,3-5,9,14-15H2,1-2H3
InChIKeyZHMMDIFMZVSASN-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.89
Rot. Bonds6

About ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate

ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate (PubChem CID 89212804) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate
PubChem CID89212804
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Nameethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate
SMILESC=C1CC(=O)C2=C(C1)NC(CCC)=C(C(=O)OCC)C2c1ccc(-c2ccccc2)s1
InChIInChI=1S/C26H27NO3S/c1-4-9-18-24(26(29)30-5-2)25(23-19(27-18)14-16(3)15-20(23)28)22-13-12-21(31-22)17-10-7-6-8-11-17/h6-8,10-13,25,27H,3-5,9,14-15H2,1-2H3
InChIKeyZHMMDIFMZVSASN-UHFFFAOYSA-N
XLogP5.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-methyl-5-oxo-4-(5-phenylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51057318
ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 58512904
ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810959
ethyl (4S)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871390
ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871387
ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 118731780
diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708515
diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51057911
methyl 4-[4-(3-chlorophenyl)phenyl]-2-methyl-7-methylidene-5-oxo-4,8-dihydro-1H-quinoline-3-carboxylate
CID 70671581
ethyl (4S)-4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 679418
diethyl (4S,6S,7S)-4-(2-fluorophenyl)-7-methyl-5-oxo-2-propyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51691277
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate (CID 89212804) is ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate is C=C1CC(=O)C2=C(C1)NC(CCC)=C(C(=O)OCC)C2c1ccc(-c2ccccc2)s1.
What is the InChIKey of ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate?
The InChIKey is ZHMMDIFMZVSASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-4-9-18-24(26(29)30-5-2)25(23-19(27-18)14-16(3)15-20(23)28)22-13-12-21(31-22)17-10-7-6-8-11-17/h6-8,10-13,25,27H,3-5,9,14-15H2,1-2H3.
What are the key properties of ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate?
ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate has a molecular weight of 433.57 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methylidene-5-oxo-4-(5-phenylthiophen-2-yl)-2-propyl-4,8-dihydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 89212804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).