(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C28H30ClN5O5S — CID 118863963

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCC(C)NS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H30ClN5O5S/c1-15(2)33-40(3,36)34-19-10-8-17(9-11-19)16-4-6-18(7-5-16)24-20(29)12-21-27(31-24)32-28(30-21)39-23-14-38-25-22(35)13-37-26(23)25/h4-12,15,22-23,25-26,35H,13-14H2,1-3H3,(H,30,31,32)(H,33,34,36)/t22-,23-,25-,26-,40?/m1/s1
InChIKeyACCMKHQCWCYMGM-WEUDBAMISA-N
MW584.10 g/mol
LogP4.49
Rot. Bonds7

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118863963) has the molecular formula C28H30ClN5O5S and a molecular weight of 584.10 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-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-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID118863963
Molecular FormulaC28H30ClN5O5S
Molecular Weight584.10 g/mol
Exact Mass583.17
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCC(C)NS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H30ClN5O5S/c1-15(2)33-40(3,36)34-19-10-8-17(9-11-19)16-4-6-18(7-5-16)24-20(29)12-21-27(31-24)32-28(30-21)39-23-14-38-25-22(35)13-37-26(23)25/h4-12,15,22-23,25-26,35H,13-14H2,1-3H3,(H,30,31,32)(H,33,34,36)/t22-,23-,25-,26-,40?/m1/s1
InChIKeyACCMKHQCWCYMGM-WEUDBAMISA-N
XLogP4.49
TPSA130.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.10
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-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-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-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-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118863963) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-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-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-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-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CC(C)NS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is ACCMKHQCWCYMGM-WEUDBAMISA-N. The full InChI is InChI=1S/C28H30ClN5O5S/c1-15(2)33-40(3,36)34-19-10-8-17(9-11-19)16-4-6-18(7-5-16)24-20(29)12-21-27(31-24)32-28(30-21)39-23-14-38-25-22(35)13-37-26(23)25/h4-12,15,22-23,25-26,35H,13-14H2,1-3H3,(H,30,31,32)(H,33,34,36)/t22-,23-,25-,26-,40?/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 584.10 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[methyl-oxo-(propan-2-ylamino)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 118863963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).