methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C20H19NO3S2 — CID 6960435

About methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6960435) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6960435
• Molecular Formula: C20H19NO3S2
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.08
• IUPAC Name: methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1
• InChI: InChI=1S/C20H19NO3S2/c1-11-17(20(23)24-2)19(16-6-4-8-26-16)18-13(21-11)9-12(10-14(18)22)15-5-3-7-25-15/h3-8,12,17,19H,9-10H2,1-2H3/t12-,17?,19-/m1/s1
• InChIKey: ONGQAZBXGOTVJC-AZOXIEDXSA-N
• XLogP: 4.56
• TPSA: 55.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6960435) is methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1.

What is the InChIKey of methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is ONGQAZBXGOTVJC-AZOXIEDXSA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-11-17(20(23)24-2)19(16-6-4-8-26-16)18-13(21-11)9-12(10-14(18)22)15-5-3-7-25-15/h3-8,12,17,19H,9-10H2,1-2H3/t12-,17?,19-/m1/s1.

What are the key properties of methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6960435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).