cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

C23H29NO3S — CID 2869835

About cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate

cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2869835) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 2869835
• Molecular Formula: C23H29NO3S
• Molecular Weight: 399.56 g/mol
• Exact Mass: 399.19
• IUPAC Name: cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCC2)C(c2cccs2)C2=C(CC(C)(C)CC2=O)N1
• InChI: InChI=1S/C23H29NO3S/c1-14-19(22(26)27-15-8-5-4-6-9-15)21(18-10-7-11-28-18)20-16(24-14)12-23(2,3)13-17(20)25/h7,10-11,15,21,24H,4-6,8-9,12-13H2,1-3H3
• InChIKey: WQMWRUGWDHFGSC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2869835) is cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2cccs2)C2=C(CC(C)(C)CC2=O)N1.

What is the InChIKey of cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is WQMWRUGWDHFGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-14-19(22(26)27-15-8-5-4-6-9-15)21(18-10-7-11-28-18)20-16(24-14)12-23(2,3)13-17(20)25/h7,10-11,15,21,24H,4-6,8-9,12-13H2,1-3H3.

What are the key properties of cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate?

cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 399.56 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2,7,7-trimethyl-5-oxo-4-thiophen-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2869835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).