methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate

C22H23NO3S2 — CID 7177558

About methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate

methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7177558) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 7177558
• Molecular Formula: C22H23NO3S2
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.11
• IUPAC Name: methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: COC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccs2)s1
• InChI: InChI=1S/C22H23NO3S2/c1-12-18(21(25)26-4)20(17-8-7-16(28-17)15-6-5-9-27-15)19-13(23-12)10-22(2,3)11-14(19)24/h5-9,18,20H,10-11H2,1-4H3/t18?,20-/m1/s1
• InChIKey: SDXOUQSGURLRBH-ROPPNANJSA-N
• XLogP: 5.47
• TPSA: 55.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7177558) is methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccs2)s1.

What is the InChIKey of methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is SDXOUQSGURLRBH-ROPPNANJSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-12-18(21(25)26-4)20(17-8-7-16(28-17)15-6-5-9-27-15)19-13(23-12)10-22(2,3)11-14(19)24/h5-9,18,20H,10-11H2,1-4H3/t18?,20-/m1/s1.

What are the key properties of methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?

methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7177558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).