bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate

C40H40N2O6S2 — CID 68591935

About bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate

bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate (PubChem CID 68591935) has the molecular formula C40H40N2O6S2 and a molecular weight of 708.90 g/mol. Its IUPAC name is bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate.

Molecular Properties

• Compound Name: bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate
• PubChem CID: 68591935
• Molecular Formula: C40H40N2O6S2
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.23
• IUPAC Name: bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate
• SMILES: CN(C)[C@H](C[C@H](Oc1cccc2ccccc12)c1cccs1)OC(=O)C(=O)O[C@@H](C[C@H](Oc1cccc2ccccc12)c1cccs1)N(C)C
• InChI: InChI=1S/C40H40N2O6S2/c1-41(2)37(25-33(35-21-11-23-49-35)45-31-19-9-15-27-13-5-7-17-29(27)31)47-39(43)40(44)48-38(42(3)4)26-34(36-22-12-24-50-36)46-32-20-10-16-28-14-6-8-18-30(28)32/h5-24,33-34,37-38H,25-26H2,1-4H3/t33-,34-,37-,38-/m0/s1
• InChIKey: CBHASISLLBGDSB-JOJDORDVSA-N
• XLogP: 8.70
• TPSA: 77.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate?

The IUPAC name of bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate (CID 68591935) is bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate.

What is the SMILES notation for bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate?

The canonical SMILES for bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate is CN(C)[C@H](C[C@H](Oc1cccc2ccccc12)c1cccs1)OC(=O)C(=O)O[C@@H](C[C@H](Oc1cccc2ccccc12)c1cccs1)N(C)C.

What is the InChIKey of bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate?

The InChIKey is CBHASISLLBGDSB-JOJDORDVSA-N. The full InChI is InChI=1S/C40H40N2O6S2/c1-41(2)37(25-33(35-21-11-23-49-35)45-31-19-9-15-27-13-5-7-17-29(27)31)47-39(43)40(44)48-38(42(3)4)26-34(36-22-12-24-50-36)46-32-20-10-16-28-14-6-8-18-30(28)32/h5-24,33-34,37-38H,25-26H2,1-4H3/t33-,34-,37-,38-/m0/s1.

What are the key properties of bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate?

bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate has a molecular weight of 708.90 g/mol, XLogP of 8.70, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate is sourced from PubChem (CID 68591935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).