methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

C28H27N3O7S — CID 11879529

IUPACmethyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)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)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C28H27N3O7S/c1-34-26(32)17-6-5-7-19(14-17)29-27(39)31-22-15-35-25-23(16-36-24(22)25)38-28(33)30-18-10-12-21(13-11-18)37-20-8-3-2-4-9-20/h2-14,22-25H,15-16H2,1H3,(H,30,33)(H2,29,31,39)/t22-,23+,24+,25+/m0/s1
InChIKeyKUURGPMOBVRPJE-ZYQDXHPFSA-N
MW549.61 g/mol
LogP4.34
Rot. Bonds7

About methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (PubChem CID 11879529) has the molecular formula C28H27N3O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)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-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
PubChem CID11879529
Molecular FormulaC28H27N3O7S
Molecular Weight549.61 g/mol
Exact Mass549.16
IUPAC Namemethyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)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)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C28H27N3O7S/c1-34-26(32)17-6-5-7-19(14-17)29-27(39)31-22-15-35-25-23(16-36-24(22)25)38-28(33)30-18-10-12-21(13-11-18)37-20-8-3-2-4-9-20/h2-14,22-25H,15-16H2,1H3,(H,30,33)(H2,29,31,39)/t22-,23+,24+,25+/m0/s1
InChIKeyKUURGPMOBVRPJE-ZYQDXHPFSA-N
XLogP4.34
TPSA116.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)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-[(4-phenoxyphenyl)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-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (CID 11879529) is methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)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-[(4-phenoxyphenyl)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-[(4-phenoxyphenyl)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)Nc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
The InChIKey is KUURGPMOBVRPJE-ZYQDXHPFSA-N. The full InChI is InChI=1S/C28H27N3O7S/c1-34-26(32)17-6-5-7-19(14-17)29-27(39)31-22-15-35-25-23(16-36-24(22)25)38-28(33)30-18-10-12-21(13-11-18)37-20-8-3-2-4-9-20/h2-14,22-25H,15-16H2,1H3,(H,30,33)(H2,29,31,39)/t22-,23+,24+,25+/m0/s1.
What are the key properties of methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate has a molecular weight of 549.61 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 11879529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).