methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate

C26H29NO5S2 — CID 139966482

IUPACmethyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CCc2ccccc2)Cc2ccsc2CCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H29NO5S2/c1-31-22-10-12-23(13-11-22)34(29,30)27-16-14-24-20(15-17-33-24)18-21(25(27)26(28)32-2)9-8-19-6-4-3-5-7-19/h3-7,10-13,15,17,21,25H,8-9,14,16,18H2,1-2H3/t21-,25-/m1/s1
InChIKeyXSRBUIUEIURGII-PXDATVDWSA-N
MW499.65 g/mol
LogP4.34
Rot. Bonds7

About methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate

methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate (PubChem CID 139966482) has the molecular formula C26H29NO5S2 and a molecular weight of 499.65 g/mol. Its IUPAC name is methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate
PubChem CID139966482
Molecular FormulaC26H29NO5S2
Molecular Weight499.65 g/mol
Exact Mass499.15
IUPAC Namemethyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CCc2ccccc2)Cc2ccsc2CCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H29NO5S2/c1-31-22-10-12-23(13-11-22)34(29,30)27-16-14-24-20(15-17-33-24)18-21(25(27)26(28)32-2)9-8-19-6-4-3-5-7-19/h3-7,10-13,15,17,21,25H,8-9,14,16,18H2,1-2H3/t21-,25-/m1/s1
InChIKeyXSRBUIUEIURGII-PXDATVDWSA-N
XLogP4.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate?
The IUPAC name of methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate (CID 139966482) is methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate.
What is the SMILES notation for methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate?
The canonical SMILES for methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate is COC(=O)[C@H]1[C@H](CCc2ccccc2)Cc2ccsc2CCN1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate?
The InChIKey is XSRBUIUEIURGII-PXDATVDWSA-N. The full InChI is InChI=1S/C26H29NO5S2/c1-31-22-10-12-23(13-11-22)34(29,30)27-16-14-24-20(15-17-33-24)18-21(25(27)26(28)32-2)9-8-19-6-4-3-5-7-19/h3-7,10-13,15,17,21,25H,8-9,14,16,18H2,1-2H3/t21-,25-/m1/s1.
What are the key properties of methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate?
methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate has a molecular weight of 499.65 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate is sourced from PubChem (CID 139966482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).