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

C21H27NO3S2 — CID 1337643

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

ethyl (4R)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1337643) has the molecular formula C21H27NO3S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is ethyl (4R)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1337643
• Molecular Formula: C21H27NO3S2
• Molecular Weight: 405.59 g/mol
• Exact Mass: 405.14
• IUPAC Name: ethyl (4R)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CC)sc1SCC
• InChI: InChI=1S/C21H27NO3S2/c1-5-13-11-14(21(27-13)26-7-3)18-17(20(24)25-6-2)12(4)22-15-9-8-10-16(23)19(15)18/h11,18,22H,5-10H2,1-4H3/t18-/m0/s1
• InChIKey: FALFPCMSAMBUDA-SFHVURJKSA-N
• XLogP: 4.95
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.59
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (4R)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1337643) is ethyl (4R)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl (4R)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CC)sc1SCC.

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

The InChIKey is FALFPCMSAMBUDA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO3S2/c1-5-13-11-14(21(27-13)26-7-3)18-17(20(24)25-6-2)12(4)22-15-9-8-10-16(23)19(15)18/h11,18,22H,5-10H2,1-4H3/t18-/m0/s1.

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

ethyl (4R)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 405.59 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1337643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).