diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C29H33NO5S2 — CID 98398819

IUPACdiethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc(SC)cc2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1
InChIInChI=1S/C29H33NO5S2/c1-5-9-20-26(29(33)35-7-3)23(17-11-13-18(36-4)14-12-17)25-21(30-20)16-19(22-10-8-15-37-22)24(27(25)31)28(32)34-6-2/h8,10-15,19,23-24,30H,5-7,9,16H2,1-4H3/t19-,23+,24+/m0/s1
InChIKeySCAHLAWCZOTXAT-WUMKDDEVSA-N
MW539.72 g/mol
LogP5.96
Rot. Bonds9

About diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 98398819) has the molecular formula C29H33NO5S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID98398819
Molecular FormulaC29H33NO5S2
Molecular Weight539.72 g/mol
Exact Mass539.18
IUPAC Namediethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc(SC)cc2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1
InChIInChI=1S/C29H33NO5S2/c1-5-9-20-26(29(33)35-7-3)23(17-11-13-18(36-4)14-12-17)25-21(30-20)16-19(22-10-8-15-37-22)24(27(25)31)28(32)34-6-2/h8,10-15,19,23-24,30H,5-7,9,16H2,1-4H3/t19-,23+,24+/m0/s1
InChIKeySCAHLAWCZOTXAT-WUMKDDEVSA-N
XLogP5.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 (4S,6S,7S)-4-(2-fluorophenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708508
diethyl (4R,6S,7S)-5-oxo-2-propyl-4-pyridin-2-yl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708500
diethyl (4S,6R,7R)-5-oxo-2-propyl-4-pyridin-2-yl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6558510
diethyl (4S,6S,7S)-5-oxo-7-phenyl-2-propyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51689621
diethyl (4S,6S,7R)-7-(2-methoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98132899
ethyl (4R,6R,7R)-4-(4-ethylphenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331275
diethyl (4S,6R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51887321
diethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51689618
ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7343081
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 (4R,6S,7R)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 26314062

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 98398819) is diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(SC)cc2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1.
What is the InChIKey of diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is SCAHLAWCZOTXAT-WUMKDDEVSA-N. The full InChI is InChI=1S/C29H33NO5S2/c1-5-9-20-26(29(33)35-7-3)23(17-11-13-18(36-4)14-12-17)25-21(30-20)16-19(22-10-8-15-37-22)24(27(25)31)28(32)34-6-2/h8,10-15,19,23-24,30H,5-7,9,16H2,1-4H3/t19-,23+,24+/m0/s1.
What are the key properties of diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 539.72 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 98398819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).