methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

C23H22F3N3O6S — CID 11879525

IUPACmethyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H22F3N3O6S/c1-32-20(30)12-4-2-6-14(8-12)27-21(36)29-16-10-33-19-17(11-34-18(16)19)35-22(31)28-15-7-3-5-13(9-15)23(24,25)26/h2-9,16-19H,10-11H2,1H3,(H,28,31)(H2,27,29,36)/t16-,17+,18+,19+/m0/s1
InChIKeyWFCHSKXSDUEBJD-WJFTUGDTSA-N
MW525.51 g/mol
LogP3.56
Rot. Bonds5

About methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (PubChem CID 11879525) has the molecular formula C23H22F3N3O6S and a molecular weight of 525.51 g/mol. Its IUPAC name is methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
PubChem CID11879525
Molecular FormulaC23H22F3N3O6S
Molecular Weight525.51 g/mol
Exact Mass525.12
IUPAC Namemethyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H22F3N3O6S/c1-32-20(30)12-4-2-6-14(8-12)27-21(36)29-16-10-33-19-17(11-34-18(16)19)35-22(31)28-15-7-3-5-13(9-15)23(24,25)26/h2-9,16-19H,10-11H2,1H3,(H,28,31)(H2,27,29,36)/t16-,17+,18+,19+/m0/s1
InChIKeyWFCHSKXSDUEBJD-WJFTUGDTSA-N
XLogP3.56
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-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-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (CID 11879525) is methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-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-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-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-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-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)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
The InChIKey is WFCHSKXSDUEBJD-WJFTUGDTSA-N. The full InChI is InChI=1S/C23H22F3N3O6S/c1-32-20(30)12-4-2-6-14(8-12)27-21(36)29-16-10-33-19-17(11-34-18(16)19)35-22(31)28-15-7-3-5-13(9-15)23(24,25)26/h2-9,16-19H,10-11H2,1H3,(H,28,31)(H2,27,29,36)/t16-,17+,18+,19+/m0/s1.
What are the key properties of methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
methyl 3-[[(3S,3aR,6R,6aS)-6-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate has a molecular weight of 525.51 g/mol, XLogP of 3.56, 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-[[3-(trifluoromethyl)phenyl]carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 11879525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).