2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C30H36N2O6S4 — CID 159819430

About 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 159819430) has the molecular formula C30H36N2O6S4 and a molecular weight of 648.89 g/mol. Its IUPAC name is 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 159819430
• Molecular Formula: C30H36N2O6S4
• Molecular Weight: 648.89 g/mol
• Exact Mass: 648.15
• IUPAC Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: CNCCN(C)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1.O=C(O)C(O)(c1cccs1)c1cccs1
• InChI: InChI=1S/C20H28N2O3S2.C10H8O3S2/c1-21-11-12-22(2)15-7-9-16(10-8-15)25-19(23)20(24,17-5-3-13-26-17)18-6-4-14-27-18;11-9(12)10(13,7-3-1-5-14-7)8-4-2-6-15-8/h3-6,13-16,21,24H,7-12H2,1-2H3;1-6,13H,(H,11,12)
• InChIKey: NMAQXFMCIQKQCG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 119.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 159819430) is 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CNCCN(C)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1.O=C(O)C(O)(c1cccs1)c1cccs1.

What is the InChIKey of 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is NMAQXFMCIQKQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S2.C10H8O3S2/c1-21-11-12-22(2)15-7-9-16(10-8-15)25-19(23)20(24,17-5-3-13-26-17)18-6-4-14-27-18;11-9(12)10(13,7-3-1-5-14-7)8-4-2-6-15-8/h3-6,13-16,21,24H,7-12H2,1-2H3;1-6,13H,(H,11,12).

What are the key properties of 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 648.89 g/mol, XLogP of 5.18, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2,2-dithiophen-2-ylacetic acid;[4-[methyl-[2-(methylamino)ethyl]amino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 159819430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).