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

C27H31NO5S — CID 74478737

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

butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 74478737) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 74478737
• Molecular Formula: C27H31NO5S
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.19
• IUPAC Name: butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCC(C)OC(=O)C1C(C)=NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cccs1
• InChI: InChI=1S/C27H31NO5S/c1-6-15(2)33-27(30)24-16(3)28-19-12-18(17-9-10-21(31-4)22(14-17)32-5)13-20(29)25(19)26(24)23-8-7-11-34-23/h7-11,14-15,18,24,26H,6,12-13H2,1-5H3
• InChIKey: DCJLVUPIFGFIJF-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 74.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 74478737) is butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCC(C)OC(=O)C1C(C)=NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cccs1.

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

The InChIKey is DCJLVUPIFGFIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-6-15(2)33-27(30)24-16(3)28-19-12-18(17-9-10-21(31-4)22(14-17)32-5)13-20(29)25(19)26(24)23-8-7-11-34-23/h7-11,14-15,18,24,26H,6,12-13H2,1-5H3.

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

butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 481.61 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 74478737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).