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

C23H25NO3S2 — CID 1073489

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

ethyl (4S,7S)-4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1073489) has the molecular formula C23H25NO3S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is ethyl (4S,7S)-4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S,7S)-4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1073489
• Molecular Formula: C23H25NO3S2
• Molecular Weight: 427.59 g/mol
• Exact Mass: 427.13
• IUPAC Name: ethyl (4S,7S)-4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(CC)s1
• InChI: InChI=1S/C23H25NO3S2/c1-4-15-8-9-19(29-15)22-20(23(26)27-5-2)13(3)24-16-11-14(12-17(25)21(16)22)18-7-6-10-28-18/h6-10,14,22,24H,4-5,11-12H2,1-3H3/t14-,22+/m0/s1
• InChIKey: VEHPKAAVCHEUTI-RCDICMHDSA-N
• XLogP: 5.30
• 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	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (4S,7S)-4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1073489) is ethyl (4S,7S)-4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl (4S,7S)-4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(CC)s1.

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

The InChIKey is VEHPKAAVCHEUTI-RCDICMHDSA-N. The full InChI is InChI=1S/C23H25NO3S2/c1-4-15-8-9-19(29-15)22-20(23(26)27-5-2)13(3)24-16-11-14(12-17(25)21(16)22)18-7-6-10-28-18/h6-10,14,22,24H,4-5,11-12H2,1-3H3/t14-,22+/m0/s1.

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

ethyl (4S,7S)-4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 427.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S,7S)-4-(5-ethylthiophen-2-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1073489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).