ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate

C29H26FNO5S — CID 5300109

IUPACethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
SMILESCCOC(=O)C1C(=O)C2=C(CC1c1cccs1)N(c1ccccc1F)C(=O)CC2c1ccccc1OC
InChIInChI=1S/C29H26FNO5S/c1-3-36-29(34)27-19(24-13-8-14-37-24)15-22-26(28(27)33)18(17-9-4-7-12-23(17)35-2)16-25(32)31(22)21-11-6-5-10-20(21)30/h4-14,18-19,27H,3,15-16H2,1-2H3
InChIKeySNZRSYCQYKRFIZ-UHFFFAOYSA-N
MW519.59 g/mol
LogP5.61
Rot. Bonds6

About ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate

ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate (PubChem CID 5300109) has the molecular formula C29H26FNO5S and a molecular weight of 519.59 g/mol. Its IUPAC name is ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
PubChem CID5300109
Molecular FormulaC29H26FNO5S
Molecular Weight519.59 g/mol
Exact Mass519.15
IUPAC Nameethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
SMILESCCOC(=O)C1C(=O)C2=C(CC1c1cccs1)N(c1ccccc1F)C(=O)CC2c1ccccc1OC
InChIInChI=1S/C29H26FNO5S/c1-3-36-29(34)27-19(24-13-8-14-37-24)15-22-26(28(27)33)18(17-9-4-7-12-23(17)35-2)16-25(32)31(22)21-11-6-5-10-20(21)30/h4-14,18-19,27H,3,15-16H2,1-2H3
InChIKeySNZRSYCQYKRFIZ-UHFFFAOYSA-N
XLogP5.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 26314162
diethyl (4S,6S,7R)-2-amino-4-(4-chlorophenyl)-1-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068035
diethyl (4R,6R,7S)-2-amino-4-(3-chlorophenyl)-1-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98399481
ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7343081
diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 6558713
diethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 99655021
ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 51506673
ethyl (4S,6R,7R)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 51506670
diethyl (4R,6R,7S)-2-amino-4-(3-chlorophenyl)-1-(2,4-difluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 100887851
dimethyl (4S,6S,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98069205
ethyl (4R,6S,7S)-4-(1,3-benzodioxol-5-yl)-2,5-dioxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 99988236
diethyl (4S,6S,7R)-2-amino-1,4-bis(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98066252

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?
The IUPAC name of ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate (CID 5300109) is ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate is CCOC(=O)C1C(=O)C2=C(CC1c1cccs1)N(c1ccccc1F)C(=O)CC2c1ccccc1OC.
What is the InChIKey of ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?
The InChIKey is SNZRSYCQYKRFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO5S/c1-3-36-29(34)27-19(24-13-8-14-37-24)15-22-26(28(27)33)18(17-9-4-7-12-23(17)35-2)16-25(32)31(22)21-11-6-5-10-20(21)30/h4-14,18-19,27H,3,15-16H2,1-2H3.
What are the key properties of ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?
ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate has a molecular weight of 519.59 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate is sourced from PubChem (CID 5300109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).