ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H30FNO4S — CID 994435

About ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 994435) has the molecular formula C27H30FNO4S and a molecular weight of 483.61 g/mol. Its IUPAC name is ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 994435
• Molecular Formula: C27H30FNO4S
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.19
• IUPAC Name: ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(COc2ccc(F)cc2)c(C)s1
• InChI: InChI=1S/C27H30FNO4S/c1-6-32-26(31)23-15(2)29-20-12-27(4,5)13-21(30)24(20)25(23)22-11-17(16(3)34-22)14-33-19-9-7-18(28)8-10-19/h7-11,25,29H,6,12-14H2,1-5H3/t25-/m1/s1
• InChIKey: WHKBTCGPWIFJNH-RUZDIDTESA-N
• XLogP: 5.94
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 994435) is ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(COc2ccc(F)cc2)c(C)s1.

What is the InChIKey of ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is WHKBTCGPWIFJNH-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30FNO4S/c1-6-32-26(31)23-15(2)29-20-12-27(4,5)13-21(30)24(20)25(23)22-11-17(16(3)34-22)14-33-19-9-7-18(28)8-10-19/h7-11,25,29H,6,12-14H2,1-5H3/t25-/m1/s1.

What are the key properties of ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[4-[(4-fluorophenoxy)methyl]-5-methylthiophen-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 994435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).