propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C26H29NO5S — CID 7902467

IUPACpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1
InChIInChI=1S/C26H29NO5S/c1-5-10-32-26(29)23-15(2)27-18-12-17(16-8-9-20(30-3)21(14-16)31-4)13-19(28)24(18)25(23)22-7-6-11-33-22/h6-9,11,14,17,23,25H,5,10,12-13H2,1-4H3/t17-,23?,25+/m0/s1
InChIKeyWFHURQKUCXEEKO-PBGLVDLSSA-N
MW467.59 g/mol
LogP5.29
Rot. Bonds7

About propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7902467) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7902467
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Namepropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1
InChIInChI=1S/C26H29NO5S/c1-5-10-32-26(29)23-15(2)27-18-12-17(16-8-9-20(30-3)21(14-16)31-4)13-19(28)24(18)25(23)22-7-6-11-33-22/h6-9,11,14,17,23,25H,5,10,12-13H2,1-4H3/t17-,23?,25+/m0/s1
InChIKeyWFHURQKUCXEEKO-PBGLVDLSSA-N
XLogP5.29
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate 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

butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 74478737
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902496
propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902512
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902524
propyl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902406
propyl (4R,7S)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088627
propyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902525
ethyl (4S,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971718
ethyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971721
butyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902335
butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7898205
ethyl (4R,7S)-4-(2,3-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909800

Frequently Asked Questions

What is the IUPAC name of propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7902467) is propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1.
What is the InChIKey of propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is WFHURQKUCXEEKO-PBGLVDLSSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-5-10-32-26(29)23-15(2)27-18-12-17(16-8-9-20(30-3)21(14-16)31-4)13-19(28)24(18)25(23)22-7-6-11-33-22/h6-9,11,14,17,23,25H,5,10,12-13H2,1-4H3/t17-,23?,25+/m0/s1.
What are the key properties of propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7902467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).