methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H30N2O3S — CID 1313342

About methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1313342) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1313342
• Molecular Formula: C26H30N2O3S
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.20
• IUPAC Name: methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1
• InChI: InChI=1S/C26H30N2O3S/c1-5-28(6-2)19-11-9-17(10-12-19)24-23(26(30)31-4)16(3)27-20-14-18(15-21(29)25(20)24)22-8-7-13-32-22/h7-13,18,24,27H,5-6,14-15H2,1-4H3/t18-,24-/m1/s1
• InChIKey: ZIQFCJXGQZSXPW-HOYKHHGWSA-N
• XLogP: 5.13
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1313342) is methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1.

What is the InChIKey of methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is ZIQFCJXGQZSXPW-HOYKHHGWSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-5-28(6-2)19-11-9-17(10-12-19)24-23(26(30)31-4)16(3)27-20-14-18(15-21(29)25(20)24)22-8-7-13-32-22/h7-13,18,24,27H,5-6,14-15H2,1-4H3/t18-,24-/m1/s1.

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

methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1313342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).