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

C27H25NO5S — CID 1073434

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

propan-2-yl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1073434) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is propan-2-yl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1073434
• Molecular Formula: C27H25NO5S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.15
• IUPAC Name: propan-2-yl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1
• InChI: InChI=1S/C27H25NO5S/c1-14(2)33-27(31)23-15(3)28-19-11-16(22-9-6-10-34-22)12-20(29)25(19)24(23)18-13-32-21-8-5-4-7-17(21)26(18)30/h4-10,13-14,16,24,28H,11-12H2,1-3H3/t16-,24-/m0/s1
• InChIKey: RGVRSVNSYCTZOW-FYSMJZIKSA-N
• XLogP: 5.17
• TPSA: 85.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1073434) is propan-2-yl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for propan-2-yl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1.

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

The InChIKey is RGVRSVNSYCTZOW-FYSMJZIKSA-N. The full InChI is InChI=1S/C27H25NO5S/c1-14(2)33-27(31)23-15(3)28-19-11-16(22-9-6-10-34-22)12-20(29)25(19)24(23)18-13-32-21-8-5-4-7-17(21)26(18)30/h4-10,13-14,16,24,28H,11-12H2,1-3H3/t16-,24-/m0/s1.

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

propan-2-yl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1073434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).