3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile

C26H22BrClN6O4S2 — CID 175239164

IUPAC3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile
SMILESCO[C@H]1[C@@H](S)O[C@@H]2COC(c3ccccc3)O[C@@H]2C1(c1cc(Br)cnc1C#N)n1cc(-c2nc(C)c(Cl)s2)nn1
InChIInChI=1S/C26H22BrClN6O4S2/c1-13-22(28)40-23(31-13)18-11-34(33-32-18)26(16-8-15(27)10-30-17(16)9-29)20-19(37-25(39)21(26)35-2)12-36-24(38-20)14-6-4-3-5-7-14/h3-8,10-11,19-21,24-25,39H,12H2,1-2H3/t19-,20+,21+,24?,25-,26?/m1/s1
InChIKeyCEEWHMFJGGGKLA-VTIJWHGRSA-N
MW661.99 g/mol
LogP4.92
Rot. Bonds5

About 3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile

3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile (PubChem CID 175239164) has the molecular formula C26H22BrClN6O4S2 and a molecular weight of 661.99 g/mol. Its IUPAC name is 3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile
PubChem CID175239164
Molecular FormulaC26H22BrClN6O4S2
Molecular Weight661.99 g/mol
Exact Mass660.00
IUPAC Name3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile
SMILESCO[C@H]1[C@@H](S)O[C@@H]2COC(c3ccccc3)O[C@@H]2C1(c1cc(Br)cnc1C#N)n1cc(-c2nc(C)c(Cl)s2)nn1
InChIInChI=1S/C26H22BrClN6O4S2/c1-13-22(28)40-23(31-13)18-11-34(33-32-18)26(16-8-15(27)10-30-17(16)9-29)20-19(37-25(39)21(26)35-2)12-36-24(38-20)14-6-4-3-5-7-14/h3-8,10-11,19-21,24-25,39H,12H2,1-2H3/t19-,20+,21+,24?,25-,26?/m1/s1
InChIKeyCEEWHMFJGGGKLA-VTIJWHGRSA-N
XLogP4.92
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.99
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile with MolForge

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Related Compounds

5-bromo-3-[(2S,3S,4R,5S,6S)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-4-yl]pyridine-2-carbonitrile
CID 175239065
methyl 2-[[(4aR,6R,7R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-8-(3,4-dichlorophenyl)-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy]acetate
CID 175167784
2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid
CID 175239036
5-chloro-3-[(2S,3S,4R,5S,6S)-5-ethoxy-3-hydroxy-2-(hydroxymethyl)-6-sulfanyl-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-4-yl]pyridine-2-carbonitrile
CID 175372715
(2S,3S,4R,5S,6S)-4-(5-chloro-2-pyridin-2-yl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-6-sulfanyloxan-3-ol
CID 175239090
(2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
CID 175238974
3-[[(6R,8aR)-7-hydroxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromopyridine-2-carbonitrile
CID 155570816
(4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol
CID 175239096
(2R,4aR,6S,7R,8S,8aR)-3'-chloro-6,7-dimethoxy-2-phenylspiro[4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-8,2'-oxirane]
CID 11267893
2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole
CID 155462763
2-[[(6R,7S,8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-chlorobenzonitrile
CID 166951119
2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine
CID 166951088

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile?
The IUPAC name of 3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile (CID 175239164) is 3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile?
The canonical SMILES for 3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile is CO[C@H]1[C@@H](S)O[C@@H]2COC(c3ccccc3)O[C@@H]2C1(c1cc(Br)cnc1C#N)n1cc(-c2nc(C)c(Cl)s2)nn1.
What is the InChIKey of 3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile?
The InChIKey is CEEWHMFJGGGKLA-VTIJWHGRSA-N. The full InChI is InChI=1S/C26H22BrClN6O4S2/c1-13-22(28)40-23(31-13)18-11-34(33-32-18)26(16-8-15(27)10-30-17(16)9-29)20-19(37-25(39)21(26)35-2)12-36-24(38-20)14-6-4-3-5-7-14/h3-8,10-11,19-21,24-25,39H,12H2,1-2H3/t19-,20+,21+,24?,25-,26?/m1/s1.
What are the key properties of 3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile?
3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile has a molecular weight of 661.99 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,6R,7R,8aR)-8-[4-(5-chloro-4-methyl-1,3-thiazol-2-yl)triazol-1-yl]-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-5-bromopyridine-2-carbonitrile is sourced from PubChem (CID 175239164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).