2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H33NO6S — CID 4287898

About 2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4287898) has the molecular formula C28H33NO6S and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 4287898
• Molecular Formula: C28H33NO6S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.20
• IUPAC Name: 2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1cccc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(c2cccs2)C3)c1OC
• InChI: InChI=1S/C28H33NO6S/c1-16(2)34-11-12-35-28(31)24-17(3)29-20-14-18(23-10-7-13-36-23)15-21(30)26(20)25(24)19-8-6-9-22(32-4)27(19)33-5/h6-10,13,16,18,25,29H,11-12,14-15H2,1-5H3
• InChIKey: OOGRMUDKEPEHBO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4287898) is 2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cccc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(c2cccs2)C3)c1OC.

What is the InChIKey of 2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is OOGRMUDKEPEHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6S/c1-16(2)34-11-12-35-28(31)24-17(3)29-20-14-18(23-10-7-13-36-23)15-21(30)26(20)25(24)19-8-6-9-22(32-4)27(19)33-5/h6-10,13,16,18,25,29H,11-12,14-15H2,1-5H3.

What are the key properties of 2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 511.64 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yloxyethyl 4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4287898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).