ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C23H31NO3S — CID 6960542

About ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 6960542) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 6960542
• Molecular Formula: C23H31NO3S
• Molecular Weight: 401.57 g/mol
• Exact Mass: 401.20
• IUPAC Name: ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(C)(C)C)s1
• InChI: InChI=1S/C23H31NO3S/c1-8-27-21(26)18-13(2)24-14-11-23(6,7)12-15(25)19(14)20(18)16-9-10-17(28-16)22(3,4)5/h9-10,18,20H,8,11-12H2,1-7H3/t18?,20-/m0/s1
• InChIKey: FSWYSPQGUWRUGG-IJHRGXPZSA-N
• XLogP: 5.43
• TPSA: 55.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 6960542) is ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(C)(C)C)s1.

What is the InChIKey of ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is FSWYSPQGUWRUGG-IJHRGXPZSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-8-27-21(26)18-13(2)24-14-11-23(6,7)12-15(25)19(14)20(18)16-9-10-17(28-16)22(3,4)5/h9-10,18,20H,8,11-12H2,1-7H3/t18?,20-/m0/s1.

What are the key properties of ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?

ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 401.57 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 6960542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).