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

C30H25F3N2O5S — CID 98069272

About 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

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 (PubChem CID 98069272) has the molecular formula C30H25F3N2O5S and a molecular weight of 582.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98069272
• Molecular Formula: C30H25F3N2O5S
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.14
• IUPAC Name: 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
• SMILES: COC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccs1
• InChI: InChI=1S/C30H25F3N2O5S/c1-39-28(37)22-19(16-7-4-3-5-8-16)15-20-23(26(22)36)24(21-9-6-14-41-21)25(29(38)40-2)27(34)35(20)18-12-10-17(11-13-18)30(31,32)33/h3-14,19,22,24H,15,34H2,1-2H3/t19-,22-,24-/m0/s1
• InChIKey: SUPOTKFPUMDACT-APTRMMRNSA-N
• XLogP: 5.51
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C1=C(N)N(c2ccc(C(F)(F)F)cc2)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-5-oxo-7-phenyl-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?

The InChIKey is SUPOTKFPUMDACT-APTRMMRNSA-N. The full InChI is InChI=1S/C30H25F3N2O5S/c1-39-28(37)22-19(16-7-4-3-5-8-16)15-20-23(26(22)36)24(21-9-6-14-41-21)25(29(38)40-2)27(34)35(20)18-12-10-17(11-13-18)30(31,32)33/h3-14,19,22,24H,15,34H2,1-2H3/t19-,22-,24-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 582.60 g/mol, XLogP of 5.51, 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-5-oxo-7-phenyl-4-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 98069272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).