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

C29H25FN2O5S — CID 98069205

IUPACdimethyl (4S,6S,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
SMILESCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccs1
InChIInChI=1S/C29H25FN2O5S/c1-36-28(34)22-17(16-9-4-3-5-10-16)15-20-23(26(22)33)24(21-13-8-14-38-21)25(29(35)37-2)27(31)32(20)19-12-7-6-11-18(19)30/h3-14,17,22,24H,15,31H2,1-2H3/t17-,22-,24-/m0/s1
InChIKeyCYAOFIASOHSVFH-OWSXEPHWSA-N
MW532.59 g/mol
LogP4.63
Rot. Bonds5

About 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

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 (PubChem CID 98069205) has the molecular formula C29H25FN2O5S and a molecular weight of 532.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (4S,6S,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
PubChem CID98069205
Molecular FormulaC29H25FN2O5S
Molecular Weight532.59 g/mol
Exact Mass532.15
IUPAC Namedimethyl (4S,6S,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
SMILESCOC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccs1
InChIInChI=1S/C29H25FN2O5S/c1-36-28(34)22-17(16-9-4-3-5-10-16)15-20-23(26(22)33)24(21-13-8-14-38-21)25(29(35)37-2)27(31)32(20)19-12-7-6-11-18(19)30/h3-14,17,22,24H,15,31H2,1-2H3/t17-,22-,24-/m0/s1
InChIKeyCYAOFIASOHSVFH-OWSXEPHWSA-N
XLogP4.63
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

dimethyl 2-amino-1,4-bis(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 4916382
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 (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
dimethyl (4S,6R,7R)-2-amino-4-(4-fluorophenyl)-5-oxo-1,7-diphenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 51708475
dimethyl (4S,6R,7S)-2-amino-4-(4-fluorophenyl)-5-oxo-1,7-diphenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 51708477
diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98398478
diethyl (4S,6S,7R)-2-amino-1-(2-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98064568
diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98066295
dimethyl (4R,6R,7S)-2-amino-1-(3-fluorophenyl)-4-(4-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 6559151
dimethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98067721
dimethyl (4R,6R,7R)-2-amino-1-(4-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98398954

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccs1.
What is the InChIKey of 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?
The InChIKey is CYAOFIASOHSVFH-OWSXEPHWSA-N. The full InChI is InChI=1S/C29H25FN2O5S/c1-36-28(34)22-17(16-9-4-3-5-10-16)15-20-23(26(22)33)24(21-13-8-14-38-21)25(29(35)37-2)27(31)32(20)19-12-7-6-11-18(19)30/h3-14,17,22,24H,15,31H2,1-2H3/t17-,22-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 532.59 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98069205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).