[(2S)-butan-2-yl] (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H35NO5S — CID 1207024

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

[(2S)-butan-2-yl] (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1207024) has the molecular formula C30H35NO5S and a molecular weight of 521.68 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1207024
• Molecular Formula: C30H35NO5S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.22
• IUPAC Name: [(2S)-butan-2-yl] (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C30H35NO5S/c1-7-17(2)36-30(33)27-18(3)31-23-14-21(20-10-13-25(34-4)26(16-20)35-5)15-24(32)29(23)28(27)19-8-11-22(37-6)12-9-19/h8-13,16-17,21,28,31H,7,14-15H2,1-6H3/t17-,21-,28-/m0/s1
• InChIKey: AELFOMNPMYSOTC-XJTARGMPSA-N
• XLogP: 6.13
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-butan-2-yl] (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1207024) is [(2S)-butan-2-yl] (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [(2S)-butan-2-yl] (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1.

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

The InChIKey is AELFOMNPMYSOTC-XJTARGMPSA-N. The full InChI is InChI=1S/C30H35NO5S/c1-7-17(2)36-30(33)27-18(3)31-23-14-21(20-10-13-25(34-4)26(16-20)35-5)15-24(32)29(23)28(27)19-8-11-22(37-6)12-9-19/h8-13,16-17,21,28,31H,7,14-15H2,1-6H3/t17-,21-,28-/m0/s1.

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

[(2S)-butan-2-yl] (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 521.68 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1207024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).