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

C30H24F3NO6S — CID 99988236

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccc(C(F)(F)F)cc1)C(=O)C[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C30H24F3NO6S/c1-2-38-29(37)27-20(24-4-3-11-41-24)13-21-26(28(27)36)19(16-5-10-22-23(12-16)40-15-39-22)14-25(35)34(21)18-8-6-17(7-9-18)30(31,32)33/h3-12,19-20,27H,2,13-15H2,1H3/t19-,20-,27+/m1/s1
InChIKeyPWQPUCYSRZKYQY-DVHCVUMVSA-N
MW583.58 g/mol
LogP6.21
Rot. Bonds5

About 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

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 (PubChem CID 99988236) has the molecular formula C30H24F3NO6S and a molecular weight of 583.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID99988236
Molecular FormulaC30H24F3NO6S
Molecular Weight583.58 g/mol
Exact Mass583.13
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccc(C(F)(F)F)cc1)C(=O)C[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C30H24F3NO6S/c1-2-38-29(37)27-20(24-4-3-11-41-24)13-21-26(28(27)36)19(16-5-10-22-23(12-16)40-15-39-22)14-25(35)34(21)18-8-6-17(7-9-18)30(31,32)33/h3-12,19-20,27H,2,13-15H2,1H3/t19-,20-,27+/m1/s1
InChIKeyPWQPUCYSRZKYQY-DVHCVUMVSA-N
XLogP6.21
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 5299161
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 (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 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 5300109
diethyl (4S,6R,7S)-2-amino-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068176
dimethyl (4S,6S,7R)-2-amino-5-oxo-7-phenyl-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98069272
diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 4920214
diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 4920212
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 (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccc(C(F)(F)F)cc1)C(=O)C[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of 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?
The InChIKey is PWQPUCYSRZKYQY-DVHCVUMVSA-N. The full InChI is InChI=1S/C30H24F3NO6S/c1-2-38-29(37)27-20(24-4-3-11-41-24)13-21-26(28(27)36)19(16-5-10-22-23(12-16)40-15-39-22)14-25(35)34(21)18-8-6-17(7-9-18)30(31,32)33/h3-12,19-20,27H,2,13-15H2,1H3/t19-,20-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 583.58 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99988236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).