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

C28H27NO3S — CID 1319769

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

propan-2-yl (4R,7S)-2-methyl-4-naphthalen-2-yl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1319769) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is propan-2-yl (4R,7S)-2-methyl-4-naphthalen-2-yl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4R,7S)-2-methyl-4-naphthalen-2-yl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1319769
• Molecular Formula: C28H27NO3S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.17
• IUPAC Name: propan-2-yl (4R,7S)-2-methyl-4-naphthalen-2-yl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@H](c2ccc3ccccc3c2)C2=C(C[C@H](c3cccs3)CC2=O)N1
• InChI: InChI=1S/C28H27NO3S/c1-16(2)32-28(31)25-17(3)29-22-14-21(24-9-6-12-33-24)15-23(30)27(22)26(25)20-11-10-18-7-4-5-8-19(18)13-20/h4-13,16,21,26,29H,14-15H2,1-3H3/t21-,26-/m0/s1
• InChIKey: GMDWCMAIYKZRIZ-LVXARBLLSA-N
• XLogP: 6.21
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (4R,7S)-2-methyl-4-naphthalen-2-yl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1319769) is propan-2-yl (4R,7S)-2-methyl-4-naphthalen-2-yl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for propan-2-yl (4R,7S)-2-methyl-4-naphthalen-2-yl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2ccc3ccccc3c2)C2=C(C[C@H](c3cccs3)CC2=O)N1.

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

The InChIKey is GMDWCMAIYKZRIZ-LVXARBLLSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-16(2)32-28(31)25-17(3)29-22-14-21(24-9-6-12-33-24)15-23(30)27(22)26(25)20-11-10-18-7-4-5-8-19(18)13-20/h4-13,16,21,26,29H,14-15H2,1-3H3/t21-,26-/m0/s1.

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

propan-2-yl (4R,7S)-2-methyl-4-naphthalen-2-yl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 457.60 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4R,7S)-2-methyl-4-naphthalen-2-yl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1319769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).