5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine

C26H24ClF2NO5S2 — CID 89436381

IUPAC5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine
SMILESCOc1ccc(SCC[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OCC23)cn1
InChIInChI=1S/C26H24ClF2NO5S2/c1-33-23-9-4-17(14-30-23)36-13-10-22-19-15-35-25-21(29)8-7-20(28)24(25)26(19,11-12-34-22)37(31,32)18-5-2-16(27)3-6-18/h2-9,14,19,22H,10-13,15H2,1H3/t19?,22-,26-/m0/s1
InChIKeyUKBYOVGMVTVRFH-OKMMRDQBSA-N
MW568.06 g/mol
LogP5.67
Rot. Bonds7

About 5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine

5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine (PubChem CID 89436381) has the molecular formula C26H24ClF2NO5S2 and a molecular weight of 568.06 g/mol. Its IUPAC name is 5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine
PubChem CID89436381
Molecular FormulaC26H24ClF2NO5S2
Molecular Weight568.06 g/mol
Exact Mass567.08
IUPAC Name5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine
SMILESCOc1ccc(SCC[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OCC23)cn1
InChIInChI=1S/C26H24ClF2NO5S2/c1-33-23-9-4-17(14-30-23)36-13-10-22-19-15-35-25-21(29)8-7-20(28)24(25)26(19,11-12-34-22)37(31,32)18-5-2-16(27)3-6-18/h2-9,14,19,22H,10-13,15H2,1H3/t19?,22-,26-/m0/s1
InChIKeyUKBYOVGMVTVRFH-OKMMRDQBSA-N
XLogP5.67
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.06
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine?
The IUPAC name of 5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine (CID 89436381) is 5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine.
What is the SMILES notation for 5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine?
The canonical SMILES for 5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine is COc1ccc(SCC[C@@H]2OCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OCC23)cn1.
What is the InChIKey of 5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine?
The InChIKey is UKBYOVGMVTVRFH-OKMMRDQBSA-N. The full InChI is InChI=1S/C26H24ClF2NO5S2/c1-33-23-9-4-17(14-30-23)36-13-10-22-19-15-35-25-21(29)8-7-20(28)24(25)26(19,11-12-34-22)37(31,32)18-5-2-16(27)3-6-18/h2-9,14,19,22H,10-13,15H2,1H3/t19?,22-,26-/m0/s1.
What are the key properties of 5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine?
5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine has a molecular weight of 568.06 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4S,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfanyl]-2-methoxypyridine is sourced from PubChem (CID 89436381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).