lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide

C35H37LiN2O10S2 — CID 160590723

About lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide

lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide (PubChem CID 160590723) has the molecular formula C35H37LiN2O10S2 and a molecular weight of 716.76 g/mol. Its IUPAC name is lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide
• PubChem CID: 160590723
• Molecular Formula: C35H37LiN2O10S2
• Molecular Weight: 716.76 g/mol
• Exact Mass: 716.20
• IUPAC Name: lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide
• SMILES: C.CO.COC(=O)C1Cc2ccccc2CN1C(=O)C(=O)c1cccs1.O=C(C(=O)N1Cc2ccccc2CC1C(=O)O)c1cccs1.[Li+].[OH-]
• InChI: InChI=1S/C17H15NO4S.C16H13NO4S.CH4O.CH4.Li.H2O/c1-22-17(21)13-9-11-5-2-3-6-12(11)10-18(13)16(20)15(19)14-7-4-8-23-14;18-14(13-6-3-7-22-13)15(19)17-9-11-5-2-1-4-10(11)8-12(17)16(20)21;1-2;;;/h2-8,13H,9-10H2,1H3;1-7,12H,8-9H2,(H,20,21);2H,1H3;1H4;;1H2/q;;;;+1;/p-1
• InChIKey: RCZBEKVQEGHNAG-UHFFFAOYSA-M
• XLogP: 1.10
• TPSA: 188.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.76
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide?

The IUPAC name of lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide (CID 160590723) is lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide.

What is the SMILES notation for lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide?

The canonical SMILES for lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide is C.CO.COC(=O)C1Cc2ccccc2CN1C(=O)C(=O)c1cccs1.O=C(C(=O)N1Cc2ccccc2CC1C(=O)O)c1cccs1.[Li+].[OH-].

What is the InChIKey of lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide?

The InChIKey is RCZBEKVQEGHNAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15NO4S.C16H13NO4S.CH4O.CH4.Li.H2O/c1-22-17(21)13-9-11-5-2-3-6-12(11)10-18(13)16(20)15(19)14-7-4-8-23-14;18-14(13-6-3-7-22-13)15(19)17-9-11-5-2-1-4-10(11)8-12(17)16(20)21;1-2;;;/h2-8,13H,9-10H2,1H3;1-7,12H,8-9H2,(H,20,21);2H,1H3;1H4;;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide?

lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide has a molecular weight of 716.76 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide is sourced from PubChem (CID 160590723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).