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

C26H29NO2S — CID 46890706

IUPAC[4-(1-benzothiophen-2-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cc2ccccc2s1
InChIInChI=1S/C26H29NO2S/c1-25(2)13-19-14-26(3,15-25)16-27(19)24(28)18-9-10-20(21(11-18)29-4)23-12-17-7-5-6-8-22(17)30-23/h5-12,19H,13-16H2,1-4H3/t19-,26-/m1/s1
InChIKeyXDIAZCIMRJFATN-NIYFSFCBSA-N
MW419.59 g/mol
LogP6.62
Rot. Bonds3

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

[4-(1-benzothiophen-2-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890706) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is [4-(1-benzothiophen-2-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[4-(1-benzothiophen-2-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID46890706
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC Name[4-(1-benzothiophen-2-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cc2ccccc2s1
InChIInChI=1S/C26H29NO2S/c1-25(2)13-19-14-26(3,15-25)16-27(19)24(28)18-9-10-20(21(11-18)29-4)23-12-17-7-5-6-8-22(17)30-23/h5-12,19H,13-16H2,1-4H3/t19-,26-/m1/s1
InChIKeyXDIAZCIMRJFATN-NIYFSFCBSA-N
XLogP6.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1-benzothiophen-2-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [4-(1-benzothiophen-2-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890706) is [4-(1-benzothiophen-2-yl)-3-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-2-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [4-(1-benzothiophen-2-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cc2ccccc2s1.
What is the InChIKey of [4-(1-benzothiophen-2-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is XDIAZCIMRJFATN-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-25(2)13-19-14-26(3,15-25)16-27(19)24(28)18-9-10-20(21(11-18)29-4)23-12-17-7-5-6-8-22(17)30-23/h5-12,19H,13-16H2,1-4H3/t19-,26-/m1/s1.
What are the key properties of [4-(1-benzothiophen-2-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[4-(1-benzothiophen-2-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 419.59 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzothiophen-2-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).