benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H23NO3S2 — CID 1325557

About benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1325557) has the molecular formula C26H23NO3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1325557
• Molecular Formula: C26H23NO3S2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.11
• IUPAC Name: benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1
• InChI: InChI=1S/C26H23NO3S2/c1-16-23(26(29)30-15-17-7-3-2-4-8-17)25(22-10-6-12-32-22)24-19(27-16)13-18(14-20(24)28)21-9-5-11-31-21/h2-12,18,25,27H,13-15H2,1H3/t18-,25-/m0/s1
• InChIKey: HJJCPWIUDNTIGO-BVZFJXPGSA-N
• XLogP: 5.91
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1325557) is benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1.

What is the InChIKey of benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is HJJCPWIUDNTIGO-BVZFJXPGSA-N. The full InChI is InChI=1S/C26H23NO3S2/c1-16-23(26(29)30-15-17-7-3-2-4-8-17)25(22-10-6-12-32-22)24-19(27-16)13-18(14-20(24)28)21-9-5-11-31-21/h2-12,18,25,27H,13-15H2,1H3/t18-,25-/m0/s1.

What are the key properties of benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1325557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).