2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H31NO6S — CID 51468618

IUPAC2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@H]3c2cccs2)cc1OC
InChIInChI=1S/C27H31NO6S/c1-5-33-21-9-8-17(15-22(21)32-4)18-13-19-25(20(29)14-18)26(23-7-6-12-35-23)24(16(2)28-19)27(30)34-11-10-31-3/h6-9,12,15,18,26,28H,5,10-11,13-14H2,1-4H3/t18-,26-/m1/s1
InChIKeyHQWLGOCNXDUKKO-WXTAPIANSA-N
MW497.61 g/mol
LogP4.71
Rot. Bonds9

About 2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51468618) has the molecular formula C27H31NO6S and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID51468618
Molecular FormulaC27H31NO6S
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC Name2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@H]3c2cccs2)cc1OC
InChIInChI=1S/C27H31NO6S/c1-5-33-21-9-8-17(15-22(21)32-4)18-13-19-25(20(29)14-18)26(23-7-6-12-35-23)24(16(2)28-19)27(30)34-11-10-31-3/h6-9,12,15,18,26,28H,5,10-11,13-14H2,1-4H3/t18-,26-/m1/s1
InChIKeyHQWLGOCNXDUKKO-WXTAPIANSA-N
XLogP4.71
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-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

2-methoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51420510
[(2S)-butan-2-yl] (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5445864
butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98178167
cyclopentyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1107453
2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3146839
ethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 23889015
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423
ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51420060
ethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2977987
2-methoxyethyl 4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3132443
2-phenoxyethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 99687877
ethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1017199

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51468618) is 2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC)[C@H]3c2cccs2)cc1OC.
What is the InChIKey of 2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is HQWLGOCNXDUKKO-WXTAPIANSA-N. The full InChI is InChI=1S/C27H31NO6S/c1-5-33-21-9-8-17(15-22(21)32-4)18-13-19-25(20(29)14-18)26(23-7-6-12-35-23)24(16(2)28-19)27(30)34-11-10-31-3/h6-9,12,15,18,26,28H,5,10-11,13-14H2,1-4H3/t18-,26-/m1/s1.
What are the key properties of 2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 497.61 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4S,7R)-7-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51468618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).