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

C27H25NO4S2 — CID 1313515

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

(4-methoxyphenyl)methyl (4R,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1313515) has the molecular formula C27H25NO4S2 and a molecular weight of 491.63 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4R,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (4R,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1313515
• Molecular Formula: C27H25NO4S2
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.12
• IUPAC Name: (4-methoxyphenyl)methyl (4R,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2ccsc2)cc1
• InChI: InChI=1S/C27H25NO4S2/c1-16-24(27(30)32-14-17-5-7-20(31-2)8-6-17)25(18-9-11-33-15-18)26-21(28-16)12-19(13-22(26)29)23-4-3-10-34-23/h3-11,15,19,25,28H,12-14H2,1-2H3/t19-,25+/m1/s1
• InChIKey: LKZMVNCIUVMVMF-CLOONOSVSA-N
• XLogP: 5.92
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4-methoxyphenyl)methyl (4R,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1313515) is (4-methoxyphenyl)methyl (4R,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (4R,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2ccsc2)cc1.

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

The InChIKey is LKZMVNCIUVMVMF-CLOONOSVSA-N. The full InChI is InChI=1S/C27H25NO4S2/c1-16-24(27(30)32-14-17-5-7-20(31-2)8-6-17)25(18-9-11-33-15-18)26-21(28-16)12-19(13-22(26)29)23-4-3-10-34-23/h3-11,15,19,25,28H,12-14H2,1-2H3/t19-,25+/m1/s1.

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

(4-methoxyphenyl)methyl (4R,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (4R,7R)-2-methyl-5-oxo-7-thiophen-2-yl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1313515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).