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

C22H25ClN4O5S — CID 157415580

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCN(C)S(C)(=O)=Nc1ccc(-c2nc3c(cc2Cl)N=C(O[C@@H]2CO[C@H]4[C@@H]2OC[C@H]4O)C3)cc1
InChIInChI=1S/C22H25ClN4O5S/c1-27(2)33(3,29)26-13-6-4-12(5-7-13)20-14(23)8-15-16(25-20)9-19(24-15)32-18-11-31-21-17(28)10-30-22(18)21/h4-8,17-18,21-22,28H,9-11H2,1-3H3/t17-,18-,21-,22-,33?/m1/s1
InChIKeyBOUOVZNTUKUWIZ-JYVCRFQNSA-N
MW492.99 g/mol
LogP2.74
Rot. Bonds4

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-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-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 157415580) has the molecular formula C22H25ClN4O5S and a molecular weight of 492.99 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-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-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID157415580
Molecular FormulaC22H25ClN4O5S
Molecular Weight492.99 g/mol
Exact Mass492.12
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCN(C)S(C)(=O)=Nc1ccc(-c2nc3c(cc2Cl)N=C(O[C@@H]2CO[C@H]4[C@@H]2OC[C@H]4O)C3)cc1
InChIInChI=1S/C22H25ClN4O5S/c1-27(2)33(3,29)26-13-6-4-12(5-7-13)20-14(23)8-15-16(25-20)9-19(24-15)32-18-11-31-21-17(28)10-30-22(18)21/h4-8,17-18,21-22,28H,9-11H2,1-3H3/t17-,18-,21-,22-,33?/m1/s1
InChIKeyBOUOVZNTUKUWIZ-JYVCRFQNSA-N
XLogP2.74
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 147551590
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-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 118863940
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[6-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-fluorophenyl]-2-methoxy-3-pyridinyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 158359304
[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl] morpholine-4-carboxylate
CID 160774135
(3R,3aR,6R,6aR)-6-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118864055
(3R,3aR,6R,6aR)-6-[5-(4-bromophenyl)-6-chloro-3-(2-trimethylsilylethoxymethyl)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-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 158767411
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
CID 118908928
6-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]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 123446221
N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methanesulfonamide
CID 165117302
(3R,3aR,6R,6aR)-6-[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1-(propoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 138493940
(3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 166813350
N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide
CID 118245616

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-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-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 157415580) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-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-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-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-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CN(C)S(C)(=O)=Nc1ccc(-c2nc3c(cc2Cl)N=C(O[C@@H]2CO[C@H]4[C@@H]2OC[C@H]4O)C3)cc1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is BOUOVZNTUKUWIZ-JYVCRFQNSA-N. The full InChI is InChI=1S/C22H25ClN4O5S/c1-27(2)33(3,29)26-13-6-4-12(5-7-13)20-14(23)8-15-16(25-20)9-19(24-15)32-18-11-31-21-17(28)10-30-22(18)21/h4-8,17-18,21-22,28H,9-11H2,1-3H3/t17-,18-,21-,22-,33?/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-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-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 492.99 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 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-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-3H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 157415580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).