[4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C26H28ClNO2S — CID 46890184

IUPAC[4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(-c2csc3ccccc23)c(Cl)cc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C26H28ClNO2S/c1-25(2)11-16-12-26(3,14-25)15-28(16)24(29)19-9-21(27)18(10-22(19)30-4)20-13-31-23-8-6-5-7-17(20)23/h5-10,13,16H,11-12,14-15H2,1-4H3/t16-,26-/m1/s1
InChIKeyDSAFETYFZHLZIX-AKJBCIBTSA-N
MW454.04 g/mol
LogP7.27
Rot. Bonds3

About [4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890184) has the molecular formula C26H28ClNO2S and a molecular weight of 454.04 g/mol. Its IUPAC name is [4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID46890184
Molecular FormulaC26H28ClNO2S
Molecular Weight454.04 g/mol
Exact Mass453.15
IUPAC Name[4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(-c2csc3ccccc23)c(Cl)cc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C26H28ClNO2S/c1-25(2)11-16-12-26(3,14-25)15-28(16)24(29)19-9-21(27)18(10-22(19)30-4)20-13-31-23-8-6-5-7-17(20)23/h5-10,13,16H,11-12,14-15H2,1-4H3/t16-,26-/m1/s1
InChIKeyDSAFETYFZHLZIX-AKJBCIBTSA-N
XLogP7.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890184) is [4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is COc1cc(-c2csc3ccccc23)c(Cl)cc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2.
What is the InChIKey of [4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is DSAFETYFZHLZIX-AKJBCIBTSA-N. The full InChI is InChI=1S/C26H28ClNO2S/c1-25(2)11-16-12-26(3,14-25)15-28(16)24(29)19-9-21(27)18(10-22(19)30-4)20-13-31-23-8-6-5-7-17(20)23/h5-10,13,16H,11-12,14-15H2,1-4H3/t16-,26-/m1/s1.
What are the key properties of [4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 454.04 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzothiophen-3-yl)-5-chloro-2-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).