2-phenylethyl (3S,4S)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C24H25NO3S — CID 7316254

About 2-phenylethyl (3S,4S)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-phenylethyl (3S,4S)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7316254) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-phenylethyl (3S,4S)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (3S,4S)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7316254
• Molecular Formula: C24H25NO3S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.16
• IUPAC Name: 2-phenylethyl (3S,4S)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(C)s2)[C@@H]1C(=O)OCCc1ccccc1
• InChI: InChI=1S/C24H25NO3S/c1-15-11-12-20(29-15)23-21(16(2)25-18-9-6-10-19(26)22(18)23)24(27)28-14-13-17-7-4-3-5-8-17/h3-5,7-8,11-12,21,23H,6,9-10,13-14H2,1-2H3/t21-,23+/m1/s1
• InChIKey: VFCSIIFAASEQNC-GGAORHGYSA-N
• XLogP: 5.02
• TPSA: 55.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-phenylethyl (3S,4S)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7316254) is 2-phenylethyl (3S,4S)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenylethyl (3S,4S)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(C)s2)[C@@H]1C(=O)OCCc1ccccc1.

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

The InChIKey is VFCSIIFAASEQNC-GGAORHGYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-15-11-12-20(29-15)23-21(16(2)25-18-9-6-10-19(26)22(18)23)24(27)28-14-13-17-7-4-3-5-8-17/h3-5,7-8,11-12,21,23H,6,9-10,13-14H2,1-2H3/t21-,23+/m1/s1.

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

2-phenylethyl (3S,4S)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 407.54 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (3S,4S)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7316254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).