methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

C26H25N3O6S — CID 11867389

About methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (PubChem CID 11867389) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
• PubChem CID: 11867389
• Molecular Formula: C26H25N3O6S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.15
• IUPAC Name: methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
• SMILES: COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc3ccccc23)c1
• InChI: InChI=1S/C26H25N3O6S/c1-32-24(30)16-8-4-9-17(12-16)27-25(36)28-20-13-33-23-21(14-34-22(20)23)35-26(31)29-19-11-5-7-15-6-2-3-10-18(15)19/h2-12,20-23H,13-14H2,1H3,(H,29,31)(H2,27,28,36)/t20-,21+,22+,23+/m0/s1
• InChIKey: IOXGQAJKZNYWTB-WBADGQHESA-N
• XLogP: 3.70
• TPSA: 107.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?

The IUPAC name of methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (CID 11867389) is methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate.

What is the SMILES notation for methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?

The canonical SMILES for methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc3ccccc23)c1.

What is the InChIKey of methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?

The InChIKey is IOXGQAJKZNYWTB-WBADGQHESA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-32-24(30)16-8-4-9-17(12-16)27-25(36)28-20-13-33-23-21(14-34-22(20)23)35-26(31)29-19-11-5-7-15-6-2-3-10-18(15)19/h2-12,20-23H,13-14H2,1H3,(H,29,31)(H2,27,28,36)/t20-,21+,22+,23+/m0/s1.

What are the key properties of methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?

methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate has a molecular weight of 507.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(3S,3aR,6R,6aS)-6-(naphthalen-1-ylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 11867389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).