2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane

C147H152BCl3F4N2O18S5 — CID 159361176

About 2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane

2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane (PubChem CID 159361176) has the molecular formula C147H152BCl3F4N2O18S5 and a molecular weight of 2589.33 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane.

Molecular Properties

• Compound Name: 2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane
• PubChem CID: 159361176
• Molecular Formula: C147H152BCl3F4N2O18S5
• Molecular Weight: 2589.33 g/mol
• Exact Mass: 2585.88
• IUPAC Name: 2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane
• SMILES: CC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](c2cc(Cc3cc4ccccc4s3)c(C#N)cc2C)O1.CC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](c2cc(Cc3cc4ccccc4s3)c(O)cc2C)O1.CC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](c2cc(Cc3cc4ccccc4s3)c(OS(=O)(=O)C(F)(F)F)cc2C)O1.Cc1cc(C)c(C)c(C)c1C.ClB(Cl)Cl.N#Cc1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1.[2H]CF
• InChI: InChI=1S/C38H37F3O6S2.C38H37NO3S.C37H38O4S.C22H21NO5S.C11H16.CH3F.BCl3/c1-3-30-22-34(44-23-26-12-6-4-7-13-26)37(45-24-27-14-8-5-9-15-27)36(46-30)32-21-29(20-31-19-28-16-10-11-17-35(28)48-31)33(18-25(32)2)47-49(42,43)38(39,40)41;1-3-32-22-35(40-24-27-12-6-4-7-13-27)38(41-25-28-14-8-5-9-15-28)37(42-32)34-21-30(31(23-39)18-26(34)2)20-33-19-29-16-10-11-17-36(29)43-33;1-3-30-22-34(39-23-26-12-6-4-7-13-26)37(40-24-27-14-8-5-9-15-27)36(41-30)32-21-29(33(38)18-25(32)2)20-31-19-28-16-10-11-17-35(28)42-31;23-10-14-8-18(25)17(22-21(27)19(26)9-15(11-24)28-22)7-13(14)6-16-5-12-3-1-2-4-20(12)29-16;1-7-6-8(2)10(4)11(5)9(7)3;1-2;2-1(3)4/h4-19,21,30,34,36-37H,3,20,22-24H2,1-2H3;4-19,21,32,35,37-38H,3,20,22,24-25H2,1-2H3;4-19,21,30,34,36-38H,3,20,22-24H2,1-2H3;1-5,7-8,15,19,21-22,24-27H,6,9,11H2;6H,1-5H3;1H3;/t30-,34+,36+,37-;32-,35+,37+,38-;30-,34+,36+,37-;15-,19-,21+,22-;;;/m1110.../s1/i;;;;;1D
• InChIKey: LIODQNAWXAHFCX-WRGGLQQDSA-N
• XLogP: 35.56
• TPSA: 284.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2589.33
LogP ≤ 5	35.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane?

The IUPAC name of 2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane (CID 159361176) is 2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane.

What is the SMILES notation for 2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane?

The canonical SMILES for 2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane is CC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](c2cc(Cc3cc4ccccc4s3)c(C#N)cc2C)O1.CC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](c2cc(Cc3cc4ccccc4s3)c(O)cc2C)O1.CC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](c2cc(Cc3cc4ccccc4s3)c(OS(=O)(=O)C(F)(F)F)cc2C)O1.Cc1cc(C)c(C)c(C)c1C.ClB(Cl)Cl.N#Cc1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)cc1Cc1cc2ccccc2s1.[2H]CF.

What is the InChIKey of 2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane?

The InChIKey is LIODQNAWXAHFCX-WRGGLQQDSA-N. The full InChI is InChI=1S/C38H37F3O6S2.C38H37NO3S.C37H38O4S.C22H21NO5S.C11H16.CH3F.BCl3/c1-3-30-22-34(44-23-26-12-6-4-7-13-26)37(45-24-27-14-8-5-9-15-27)36(46-30)32-21-29(20-31-19-28-16-10-11-17-35(28)48-31)33(18-25(32)2)47-49(42,43)38(39,40)41;1-3-32-22-35(40-24-27-12-6-4-7-13-27)38(41-25-28-14-8-5-9-15-28)37(42-32)34-21-30(31(23-39)18-26(34)2)20-33-19-29-16-10-11-17-36(29)43-33;1-3-30-22-34(39-23-26-12-6-4-7-13-26)37(40-24-27-14-8-5-9-15-27)36(41-30)32-21-29(33(38)18-25(32)2)20-31-19-28-16-10-11-17-35(28)42-31;23-10-14-8-18(25)17(22-21(27)19(26)9-15(11-24)28-22)7-13(14)6-16-5-12-3-1-2-4-20(12)29-16;1-7-6-8(2)10(4)11(5)9(7)3;1-2;2-1(3)4/h4-19,21,30,34,36-37H,3,20,22-24H2,1-2H3;4-19,21,32,35,37-38H,3,20,22,24-25H2,1-2H3;4-19,21,30,34,36-38H,3,20,22-24H2,1-2H3;1-5,7-8,15,19,21-22,24-27H,6,9,11H2;6H,1-5H3;1H3;/t30-,34+,36+,37-;32-,35+,37+,38-;30-,34+,36+,37-;15-,19-,21+,22-;;;/m1110.../s1/i;;;;;1D;.

What are the key properties of 2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane?

2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane has a molecular weight of 2589.33 g/mol, XLogP of 35.56, 36 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxybenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylbenzonitrile;2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenol;[2-(1-benzothiophen-2-ylmethyl)-4-[(2S,3R,4S,6R)-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-methylphenyl] trifluoromethanesulfonate;deuterio(fluoro)methane;1,2,3,4,5-pentamethylbenzene;trichloroborane is sourced from PubChem (CID 159361176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).