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

C26H29NO2S — CID 46890707

IUPAC[4-(1-benzothiophen-3-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-c1csc2ccccc12
InChIInChI=1S/C26H29NO2S/c1-25(2)12-18-13-26(3,15-25)16-27(18)24(28)17-9-10-19(22(11-17)29-4)21-14-30-23-8-6-5-7-20(21)23/h5-11,14,18H,12-13,15-16H2,1-4H3/t18-,26-/m1/s1
InChIKeyUXYNEKLEPXVKQZ-WXTAPIANSA-N
MW419.59 g/mol
LogP6.62
Rot. Bonds3

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

[4-(1-benzothiophen-3-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890707) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is [4-(1-benzothiophen-3-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-3-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID46890707
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC Name[4-(1-benzothiophen-3-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-c1csc2ccccc12
InChIInChI=1S/C26H29NO2S/c1-25(2)12-18-13-26(3,15-25)16-27(18)24(28)17-9-10-19(22(11-17)29-4)21-14-30-23-8-6-5-7-20(21)23/h5-11,14,18H,12-13,15-16H2,1-4H3/t18-,26-/m1/s1
InChIKeyUXYNEKLEPXVKQZ-WXTAPIANSA-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

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

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Related Compounds

(3-methoxy-4-(5-phenylthiophen-2-yl)phenyl)((1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 46890151
(4-(benzo[b]thiophen-3-yl)-5-chloro-2-methoxyphenyl)((1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 46890184
(4-(benzo[b]thiophen-2-yl)-3-methoxyphenyl)((1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 46890706
N-benzyl-5-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 137648707
(3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-7-methyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746378
2-(1-benzothiophen-3-yl)-N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylacetamide;hydrochloride
CID 45262861
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 47024112
N-(1-benzothiophen-5-ylmethyl)-3-methoxy-4-pyrazolidin-4-ylbenzamide
CID 131635966
4-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 90681960
5-methoxy-N-methyl-N-[(3-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 137634194
5-methoxy-N-[(3-methoxyphenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 137639768
5-methoxy-N-methyl-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 137643451

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzothiophen-3-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-3-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890707) is [4-(1-benzothiophen-3-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-3-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-3-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-c1csc2ccccc12.
What is the InChIKey of [4-(1-benzothiophen-3-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is UXYNEKLEPXVKQZ-WXTAPIANSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-25(2)12-18-13-26(3,15-25)16-27(18)24(28)17-9-10-19(22(11-17)29-4)21-14-30-23-8-6-5-7-20(21)23/h5-11,14,18H,12-13,15-16H2,1-4H3/t18-,26-/m1/s1.
What are the key properties of [4-(1-benzothiophen-3-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[4-(1-benzothiophen-3-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-3-yl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).