2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C22H29NO3S2 — CID 11896258

About 2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 11896258) has the molecular formula C22H29NO3S2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 11896258
• Molecular Formula: C22H29NO3S2
• Molecular Weight: 419.61 g/mol
• Exact Mass: 419.16
• IUPAC Name: 2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCSCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@H]2[C@@H]1c1ccc(C)s1
• InChI: InChI=1S/C22H29NO3S2/c1-6-27-10-9-26-21(25)18-14(3)23-15-11-22(4,5)12-16(24)19(15)20(18)17-8-7-13(2)28-17/h7-8,19-20H,6,9-12H2,1-5H3/t19-,20+/m0/s1
• InChIKey: OKGPBIBOQFZYPC-VQTJNVASSA-N
• XLogP: 5.17
• TPSA: 55.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 11896258) is 2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for 2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for 2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CCSCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@H]2[C@@H]1c1ccc(C)s1.

What is the InChIKey of 2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is OKGPBIBOQFZYPC-VQTJNVASSA-N. The full InChI is InChI=1S/C22H29NO3S2/c1-6-27-10-9-26-21(25)18-14(3)23-15-11-22(4,5)12-16(24)19(15)20(18)17-8-7-13(2)28-17/h7-8,19-20H,6,9-12H2,1-5H3/t19-,20+/m0/s1.

What are the key properties of 2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 419.61 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4S,4aS)-2,7,7-trimethyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 11896258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).