ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C28H44N2O4S — CID 143018491

About ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 143018491) has the molecular formula C28H44N2O4S and a molecular weight of 504.74 g/mol. Its IUPAC name is ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 143018491
• Molecular Formula: C28H44N2O4S
• Molecular Weight: 504.74 g/mol
• Exact Mass: 504.30
• IUPAC Name: ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CC.CC.CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(SC)cc1
• InChI: InChI=1S/C24H32N2O4S.2C2H6/c1-5-30-23(28)22-18(14-29-11-10-25)26-17-12-24(2,3)13-19(27)21(17)20(22)15-6-8-16(31-4)9-7-15;2*1-2/h6-9,20,26H,5,10-14,25H2,1-4H3;2*1-2H3
• InChIKey: CFBILZMBYVWETN-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 90.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.74
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 143018491) is ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC.CC.CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(SC)cc1.

What is the InChIKey of ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is CFBILZMBYVWETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S.2C2H6/c1-5-30-23(28)22-18(14-29-11-10-25)26-17-12-24(2,3)13-19(27)21(17)20(22)15-6-8-16(31-4)9-7-15;2*1-2/h6-9,20,26H,5,10-14,25H2,1-4H3;2*1-2H3.

What are the key properties of ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 504.74 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 143018491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).