2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene

C37H38O2S2 — CID 58239052

IUPAC2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene
SMILESCC[C@H]1S[C@@H](c2cccc(Cc3cc4ccccc4s3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C37H38O2S2/c1-3-33-26(2)35(38-24-27-13-6-4-7-14-27)36(39-25-28-15-8-5-9-16-28)37(41-33)31-19-12-17-29(21-31)22-32-23-30-18-10-11-20-34(30)40-32/h4-21,23,26,33,35-37H,3,22,24-25H2,1-2H3/t26-,33-,35+,36-,37+/m1/s1
InChIKeyMWXAROXPCFGRNV-NDYOSRFFSA-N
MW578.84 g/mol
LogP9.87
Rot. Bonds10

About 2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene

2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene (PubChem CID 58239052) has the molecular formula C37H38O2S2 and a molecular weight of 578.84 g/mol. Its IUPAC name is 2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene
PubChem CID58239052
Molecular FormulaC37H38O2S2
Molecular Weight578.84 g/mol
Exact Mass578.23
IUPAC Name2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene
SMILESCC[C@H]1S[C@@H](c2cccc(Cc3cc4ccccc4s3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C37H38O2S2/c1-3-33-26(2)35(38-24-27-13-6-4-7-14-27)36(39-25-28-15-8-5-9-16-28)37(41-33)31-19-12-17-29(21-31)22-32-23-30-18-10-11-20-34(30)40-32/h4-21,23,26,33,35-37H,3,22,24-25H2,1-2H3/t26-,33-,35+,36-,37+/m1/s1
InChIKeyMWXAROXPCFGRNV-NDYOSRFFSA-N
XLogP9.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene?
The IUPAC name of 2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene (CID 58239052) is 2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene.
What is the SMILES notation for 2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene?
The canonical SMILES for 2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene is CC[C@H]1S[C@@H](c2cccc(Cc3cc4ccccc4s3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of 2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene?
The InChIKey is MWXAROXPCFGRNV-NDYOSRFFSA-N. The full InChI is InChI=1S/C37H38O2S2/c1-3-33-26(2)35(38-24-27-13-6-4-7-14-27)36(39-25-28-15-8-5-9-16-28)37(41-33)31-19-12-17-29(21-31)22-32-23-30-18-10-11-20-34(30)40-32/h4-21,23,26,33,35-37H,3,22,24-25H2,1-2H3/t26-,33-,35+,36-,37+/m1/s1.
What are the key properties of 2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene?
2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene has a molecular weight of 578.84 g/mol, XLogP of 9.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene is sourced from PubChem (CID 58239052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).