2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H30N2O7S — CID 51506505

About 2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51506505) has the molecular formula C27H30N2O7S and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51506505
• Molecular Formula: C27H30N2O7S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.18
• IUPAC Name: 2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C27H30N2O7S/c1-5-35-21-12-17(10-19(26(21)31)29(33)34)24-23(27(32)36-13-14(2)3)15(4)28-18-9-16(11-20(30)25(18)24)22-7-6-8-37-22/h6-8,10,12,14,16,24,28,31H,5,9,11,13H2,1-4H3/t16-,24-/m0/s1
• InChIKey: FANTWRKFOPMDJF-FYSMJZIKSA-N
• XLogP: 5.32
• TPSA: 128.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51506505) is 2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O.

What is the InChIKey of 2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is FANTWRKFOPMDJF-FYSMJZIKSA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-5-35-21-12-17(10-19(26(21)31)29(33)34)24-23(27(32)36-13-14(2)3)15(4)28-18-9-16(11-20(30)25(18)24)22-7-6-8-37-22/h6-8,10,12,14,16,24,28,31H,5,9,11,13H2,1-4H3/t16-,24-/m0/s1.

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

2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 526.61 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4R,7S)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51506505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).