methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

C24H27N7O5S — CID 11879587

About methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (PubChem CID 11879587) has the molecular formula C24H27N7O5S and a molecular weight of 525.59 g/mol. Its IUPAC name is methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
• PubChem CID: 11879587
• Molecular Formula: C24H27N7O5S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.18
• IUPAC Name: methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-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]3n2nnnc2Oc2cccc(N(C)C)c2)c1
• InChI: InChI=1S/C24H27N7O5S/c1-30(2)16-8-5-9-17(11-16)36-24-27-28-29-31(24)19-13-35-20-18(12-34-21(19)20)26-23(37)25-15-7-4-6-14(10-15)22(32)33-3/h4-11,18-21H,12-13H2,1-3H3,(H2,25,26,37)/t18-,19-,20+,21+/m0/s1
• InChIKey: KDGOVCJCKJFQPK-UWHLTILDSA-N
• XLogP: 2.01
• TPSA: 124.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?

The IUPAC name of methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (CID 11879587) is methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-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,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?

The canonical SMILES for methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-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]3n2nnnc2Oc2cccc(N(C)C)c2)c1.

What is the InChIKey of methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?

The InChIKey is KDGOVCJCKJFQPK-UWHLTILDSA-N. The full InChI is InChI=1S/C24H27N7O5S/c1-30(2)16-8-5-9-17(11-16)36-24-27-28-29-31(24)19-13-35-20-18(12-34-21(19)20)26-23(37)25-15-7-4-6-14(10-15)22(32)33-3/h4-11,18-21H,12-13H2,1-3H3,(H2,25,26,37)/t18-,19-,20+,21+/m0/s1.

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

methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate has a molecular weight of 525.59 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 11879587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).