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

C23H25NO3S2 — CID 1347547

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

2-methylpropyl (4S,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1347547) has the molecular formula C23H25NO3S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-methylpropyl (4S,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4S,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1347547
• Molecular Formula: C23H25NO3S2
• Molecular Weight: 427.59 g/mol
• Exact Mass: 427.13
• IUPAC Name: 2-methylpropyl (4S,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCC(C)C)[C@@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1
• InChI: InChI=1S/C23H25NO3S2/c1-13(2)11-27-23(26)20-14(3)24-17-9-16(19-5-4-7-29-19)10-18(25)22(17)21(20)15-6-8-28-12-15/h4-8,12-13,16,21,24H,9-11H2,1-3H3/t16-,21-/m1/s1
• InChIKey: XWIKZAASTVWJOU-IIBYNOLFSA-N
• XLogP: 5.37
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (4S,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1347547) is 2-methylpropyl (4S,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methylpropyl (4S,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCC(C)C)[C@@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1.

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

The InChIKey is XWIKZAASTVWJOU-IIBYNOLFSA-N. The full InChI is InChI=1S/C23H25NO3S2/c1-13(2)11-27-23(26)20-14(3)24-17-9-16(19-5-4-7-29-19)10-18(25)22(17)21(20)15-6-8-28-12-15/h4-8,12-13,16,21,24H,9-11H2,1-3H3/t16-,21-/m1/s1.

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

2-methylpropyl (4S,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 427.59 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4S,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1347547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).