2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H29NO6S — CID 3146839

IUPAC2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C26H29NO6S/c1-4-32-9-10-33-26(30)23-15(2)27-18-12-17(22-6-5-11-34-22)14-20(29)25(18)24(23)16-7-8-21(31-3)19(28)13-16/h5-8,11,13,17,24,27-28H,4,9-10,12,14H2,1-3H3
InChIKeyUDCHFJMGKIWKGD-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.40
Rot. Bonds8

About 2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3146839) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3146839
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Name2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C26H29NO6S/c1-4-32-9-10-33-26(30)23-15(2)27-18-12-17(22-6-5-11-34-22)14-20(29)25(18)24(23)16-7-8-21(31-3)19(28)13-16/h5-8,11,13,17,24,27-28H,4,9-10,12,14H2,1-3H3
InChIKeyUDCHFJMGKIWKGD-UHFFFAOYSA-N
XLogP4.40
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
2-ethoxyethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3146837
butyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38990046
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3149807
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38990060
propan-2-yl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3632044
2-methoxyethyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 29055864
2-methoxyethyl (4S,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 29055862
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423
2-methylpropyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2919776
cyclopentyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1347466
[(2S)-oxolan-2-yl]methyl (4R,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51672815

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 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) is 2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(OC)c(O)c1.
What is the InChIKey of 2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is UDCHFJMGKIWKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-4-32-9-10-33-26(30)23-15(2)27-18-12-17(22-6-5-11-34-22)14-20(29)25(18)24(23)16-7-8-21(31-3)19(28)13-16/h5-8,11,13,17,24,27-28H,4,9-10,12,14H2,1-3H3.
What are the key properties of 2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3146839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).