[(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate

C18H19ClN4O5S — CID 167602219

IUPAC[(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(C#N)c(Cl)c2)[C@@H](C)C(N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C18H19ClN4O5S/c1-9-16(22-23-21)17(27-11(3)25)15(8-26-10(2)24)28-18(9)29-13-5-4-12(7-20)14(19)6-13/h4-6,9,15-18H,8H2,1-3H3/t9-,15?,16?,17-,18+/m0/s1
InChIKeyJWYTXYOSYYUGHC-YOJFPKMKSA-N
MW438.89 g/mol
LogP3.84
Rot. Bonds6

About [(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate

[(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate (PubChem CID 167602219) has the molecular formula C18H19ClN4O5S and a molecular weight of 438.89 g/mol. Its IUPAC name is [(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
PubChem CID167602219
Molecular FormulaC18H19ClN4O5S
Molecular Weight438.89 g/mol
Exact Mass438.08
IUPAC Name[(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(C#N)c(Cl)c2)[C@@H](C)C(N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C18H19ClN4O5S/c1-9-16(22-23-21)17(27-11(3)25)15(8-26-10(2)24)28-18(9)29-13-5-4-12(7-20)14(19)6-13/h4-6,9,15-18H,8H2,1-3H3/t9-,15?,16?,17-,18+/m0/s1
InChIKeyJWYTXYOSYYUGHC-YOJFPKMKSA-N
XLogP3.84
TPSA134.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
CID 147853349
[(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate
CID 159588233
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate
CID 159444331
[(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate
CID 149390549
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 155433507
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 139581445
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
CID 122443420
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
CID 122467908
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 122443372
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 122468180

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate (CID 167602219) is [(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2ccc(C#N)c(Cl)c2)[C@@H](C)C(N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate?
The InChIKey is JWYTXYOSYYUGHC-YOJFPKMKSA-N. The full InChI is InChI=1S/C18H19ClN4O5S/c1-9-16(22-23-21)17(27-11(3)25)15(8-26-10(2)24)28-18(9)29-13-5-4-12(7-20)14(19)6-13/h4-6,9,15-18H,8H2,1-3H3/t9-,15?,16?,17-,18+/m0/s1.
What are the key properties of [(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate?
[(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate has a molecular weight of 438.89 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 167602219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).