[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate

C21H24N2O5S — CID 11884087

IUPAC[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H24N2O5S/c1-12(2)13-5-7-14(8-6-13)22-21(25)28-16-11-27-18-15(10-26-19(16)18)23-20(24)17-4-3-9-29-17/h3-9,12,15-16,18-19H,10-11H2,1-2H3,(H,22,25)(H,23,24)/t15-,16+,18+,19+/m0/s1
InChIKeyLOTPVZPTKWDYPU-QFHJOOASSA-N
MW416.50 g/mol
LogP3.38
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate

[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate (PubChem CID 11884087) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
PubChem CID11884087
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H24N2O5S/c1-12(2)13-5-7-14(8-6-13)22-21(25)28-16-11-27-18-15(10-26-19(16)18)23-20(24)17-4-3-9-29-17/h3-9,12,15-16,18-19H,10-11H2,1-2H3,(H,22,25)(H,23,24)/t15-,16+,18+,19+/m0/s1
InChIKeyLOTPVZPTKWDYPU-QFHJOOASSA-N
XLogP3.38
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate (CID 11884087) is [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate is CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2cccs2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate?
The InChIKey is LOTPVZPTKWDYPU-QFHJOOASSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-12(2)13-5-7-14(8-6-13)22-21(25)28-16-11-27-18-15(10-26-19(16)18)23-20(24)17-4-3-9-29-17/h3-9,12,15-16,18-19H,10-11H2,1-2H3,(H,22,25)(H,23,24)/t15-,16+,18+,19+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate has a molecular weight of 416.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(thiophene-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 11884087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).