methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

C22H23N3O6S — CID 74685814

IUPACmethyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC2COC3C(OC(=O)Nc4ccccc4)COC23)c1
InChIInChI=1S/C22H23N3O6S/c1-28-20(26)13-6-5-9-15(10-13)23-21(32)25-16-11-29-19-17(12-30-18(16)19)31-22(27)24-14-7-3-2-4-8-14/h2-10,16-19H,11-12H2,1H3,(H,24,27)(H2,23,25,32)
InChIKeyRYIUHXHSXGSWKQ-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.54
Rot. Bonds5

About methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate

methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (PubChem CID 74685814) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
PubChem CID74685814
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Namemethyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC2COC3C(OC(=O)Nc4ccccc4)COC23)c1
InChIInChI=1S/C22H23N3O6S/c1-28-20(26)13-6-5-9-15(10-13)23-21(32)25-16-11-29-19-17(12-30-18(16)19)31-22(27)24-14-7-3-2-4-8-14/h2-10,16-19H,11-12H2,1H3,(H,24,27)(H2,23,25,32)
InChIKeyRYIUHXHSXGSWKQ-UHFFFAOYSA-N
XLogP2.54
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 11867367
methyl 3-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 162807624
methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 11867414
[3-[(3,5-dimethylphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 74685812
methyl 3-[[6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 73132292
[3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 74699955
[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884146
[(3S,3aS,6S,6aS)-3-[(4-chlorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 162804182
[(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11884095
methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
CID 11885943
[3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 73130975
[(3S,3aS,6S,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162850772

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate (CID 74685814) is methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NC2COC3C(OC(=O)Nc4ccccc4)COC23)c1.
What is the InChIKey of methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
The InChIKey is RYIUHXHSXGSWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-28-20(26)13-6-5-9-15(10-13)23-21(32)25-16-11-29-19-17(12-30-18(16)19)31-22(27)24-14-7-3-2-4-8-14/h2-10,16-19H,11-12H2,1H3,(H,24,27)(H2,23,25,32).
What are the key properties of methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate?
methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate has a molecular weight of 457.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 74685814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).