methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C29H27NO4S — CID 3431532

About methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3431532) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 3431532
• Molecular Formula: C29H27NO4S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.17
• IUPAC Name: methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=CC(c3cccs3)CC(=O)C2C1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C29H27NO4S/c1-18-26(29(32)33-2)27(20-10-6-11-22(14-20)34-17-19-8-4-3-5-9-19)28-23(30-18)15-21(16-24(28)31)25-12-7-13-35-25/h3-15,21,27-28,30H,16-17H2,1-2H3
• InChIKey: BBNVGNBSUDEMOB-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 3431532) is methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=CC(c3cccs3)CC(=O)C2C1c1cccc(OCc2ccccc2)c1.

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

The InChIKey is BBNVGNBSUDEMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4S/c1-18-26(29(32)33-2)27(20-10-6-11-22(14-20)34-17-19-8-4-3-5-9-19)28-23(30-18)15-21(16-24(28)31)25-12-7-13-35-25/h3-15,21,27-28,30H,16-17H2,1-2H3.

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

methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3431532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).