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

C26H29NO4S2 — CID 2936359

IUPAC2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccc(OC)c3)C2)C1c1cccs1
InChIInChI=1S/C26H29NO4S2/c1-4-32-12-10-31-26(29)23-16(2)27-20-14-18(17-7-5-8-19(13-17)30-3)15-21(28)24(20)25(23)22-9-6-11-33-22/h5-9,11,13,18,25,27H,4,10,12,14-15H2,1-3H3
InChIKeyQLFKMAFARAMOLE-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.41
Rot. Bonds8

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

2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2936359) has the molecular formula C26H29NO4S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2936359
Molecular FormulaC26H29NO4S2
Molecular Weight483.66 g/mol
Exact Mass483.15
IUPAC Name2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccc(OC)c3)C2)C1c1cccs1
InChIInChI=1S/C26H29NO4S2/c1-4-32-12-10-31-26(29)23-16(2)27-20-14-18(17-7-5-8-19(13-17)30-3)15-21(28)24(20)25(23)22-9-6-11-33-22/h5-9,11,13,18,25,27H,4,10,12,14-15H2,1-3H3
InChIKeyQLFKMAFARAMOLE-UHFFFAOYSA-N
XLogP5.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 23889015
2-ethylsulfanylethyl 2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 560768
2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4034069
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
3-O-(2-ethylsulfanylethyl) 6-O-methyl 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158470
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667473
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423
2-ethylsulfanylethyl (4R,7S)-4-(4-bromophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98129734
2-ethylsulfanylethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98178169
2-ethylsulfanylethyl 7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3135360
ethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2977987
2-ethylsulfanylethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122960

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2936359) is 2-ethylsulfanylethyl 7-(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-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccc(OC)c3)C2)C1c1cccs1.
What is the InChIKey of 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is QLFKMAFARAMOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S2/c1-4-32-12-10-31-26(29)23-16(2)27-20-14-18(17-7-5-8-19(13-17)30-3)15-21(28)24(20)25(23)22-9-6-11-33-22/h5-9,11,13,18,25,27H,4,10,12,14-15H2,1-3H3.
What are the key properties of 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 483.66 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 7-(3-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2936359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).