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

C30H28N2O6S — CID 3984376

IUPAC2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(C)c([N+](=O)[O-])c2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C30H28N2O6S/c1-18-10-11-20(16-24(18)32(35)36)28-27(30(34)38-13-12-37-22-7-4-3-5-8-22)19(2)31-23-15-21(17-25(33)29(23)28)26-9-6-14-39-26/h3-11,14,16,21,28,31H,12-13,15,17H2,1-2H3
InChIKeyTXBYDRWLUHDEGH-UHFFFAOYSA-N
MW544.63 g/mol
LogP5.95
Rot. Bonds8

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

2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3984376) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3984376
Molecular FormulaC30H28N2O6S
Molecular Weight544.63 g/mol
Exact Mass544.17
IUPAC Name2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(C)c([N+](=O)[O-])c2)C2=C(CC(c3cccs3)CC2=O)N1
InChIInChI=1S/C30H28N2O6S/c1-18-10-11-20(16-24(18)32(35)36)28-27(30(34)38-13-12-37-22-7-4-3-5-8-22)19(2)31-23-15-21(17-25(33)29(23)28)26-9-6-14-39-26/h3-11,14,16,21,28,31H,12-13,15,17H2,1-2H3
InChIKeyTXBYDRWLUHDEGH-UHFFFAOYSA-N
XLogP5.95
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl 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 3973785
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
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
benzyl (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 92905996
2-phenylethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3340788
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3149807
2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-2-methyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98121651
2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51506505
butyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122778
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423
2-phenoxyethyl (4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989794
methyl (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043628

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3984376) is 2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(C)c([N+](=O)[O-])c2)C2=C(CC(c3cccs3)CC2=O)N1.
What is the InChIKey of 2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is TXBYDRWLUHDEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-18-10-11-20(16-24(18)32(35)36)28-27(30(34)38-13-12-37-22-7-4-3-5-8-22)19(2)31-23-15-21(17-25(33)29(23)28)26-9-6-14-39-26/h3-11,14,16,21,28,31H,12-13,15,17H2,1-2H3.
What are the key properties of 2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 544.63 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3984376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).