(3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C24H22F2N2O6S — CID 118285572

IUPAC(3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO=S1(=O)CC=C(c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4c3F)cc2)CC1
InChIInChI=1S/C24H22F2N2O6S/c25-15-9-16-21(28-24(27-16)34-18-11-33-22-17(29)10-32-23(18)22)20(26)19(15)14-3-1-12(2-4-14)13-5-7-35(30,31)8-6-13/h1-5,9,17-18,22-23,29H,6-8,10-11H2,(H,27,28)/t17-,18-,22-,23-/m1/s1
InChIKeyUMRDDNMPKQSEBK-DPZOUVDISA-N
MW504.51 g/mol
LogP2.62
Rot. Bonds4

About (3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118285572) has the molecular formula C24H22F2N2O6S and a molecular weight of 504.51 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118285572
Molecular FormulaC24H22F2N2O6S
Molecular Weight504.51 g/mol
Exact Mass504.12
IUPAC Name(3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO=S1(=O)CC=C(c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4c3F)cc2)CC1
InChIInChI=1S/C24H22F2N2O6S/c25-15-9-16-21(28-24(27-16)34-18-11-33-22-17(29)10-32-23(18)22)20(26)19(15)14-3-1-12(2-4-14)13-5-7-35(30,31)8-6-13/h1-5,9,17-18,22-23,29H,6-8,10-11H2,(H,27,28)/t17-,18-,22-,23-/m1/s1
InChIKeyUMRDDNMPKQSEBK-DPZOUVDISA-N
XLogP2.62
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118285572) is (3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O=S1(=O)CC=C(c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)nc4c3F)cc2)CC1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is UMRDDNMPKQSEBK-DPZOUVDISA-N. The full InChI is InChI=1S/C24H22F2N2O6S/c25-15-9-16-21(28-24(27-16)34-18-11-33-22-17(29)10-32-23(18)22)20(26)19(15)14-3-1-12(2-4-14)13-5-7-35(30,31)8-6-13/h1-5,9,17-18,22-23,29H,6-8,10-11H2,(H,27,28)/t17-,18-,22-,23-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 504.51 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 118285572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).