[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate

C30H27N3O5S — CID 11879526

IUPAC[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C30H27N3O5S/c34-30(31-20-13-15-22(16-14-20)37-21-9-2-1-3-10-21)38-26-18-36-27-25(17-35-28(26)27)33-29(39)32-24-12-6-8-19-7-4-5-11-23(19)24/h1-16,25-28H,17-18H2,(H,31,34)(H2,32,33,39)/t25-,26+,27+,28+/m0/s1
InChIKeyLEDWHOMMIAZXFJ-KUXCXQDQSA-N
MW541.63 g/mol
LogP5.70
Rot. Bonds6

About [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate

[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate (PubChem CID 11879526) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
PubChem CID11879526
Molecular FormulaC30H27N3O5S
Molecular Weight541.63 g/mol
Exact Mass541.17
IUPAC Name[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C30H27N3O5S/c34-30(31-20-13-15-22(16-14-20)37-21-9-2-1-3-10-21)38-26-18-36-27-25(17-35-28(26)27)33-29(39)32-24-12-6-8-19-7-4-5-11-23(19)24/h1-16,25-28H,17-18H2,(H,31,34)(H2,32,33,39)/t25-,26+,27+,28+/m0/s1
InChIKeyLEDWHOMMIAZXFJ-KUXCXQDQSA-N
XLogP5.70
TPSA90.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate (CID 11879526) is [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate is O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1cccc2ccccc12.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate?
The InChIKey is LEDWHOMMIAZXFJ-KUXCXQDQSA-N. The full InChI is InChI=1S/C30H27N3O5S/c34-30(31-20-13-15-22(16-14-20)37-21-9-2-1-3-10-21)38-26-18-36-27-25(17-35-28(26)27)33-29(39)32-24-12-6-8-19-7-4-5-11-23(19)24/h1-16,25-28H,17-18H2,(H,31,34)(H2,32,33,39)/t25-,26+,27+,28+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate has a molecular weight of 541.63 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(naphthalen-1-ylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate is sourced from PubChem (CID 11879526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).