8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane

C24H25NS2 — CID 11303893

IUPAC8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane
SMILESCc1ccsc1CN1C2CCC1CC(=C(c1ccccc1)c1ccsc1)C2
InChIInChI=1S/C24H25NS2/c1-17-9-12-27-23(17)15-25-21-7-8-22(25)14-20(13-21)24(19-10-11-26-16-19)18-5-3-2-4-6-18/h2-6,9-12,16,21-22H,7-8,13-15H2,1H3
InChIKeyBPUHIPCKCPQAGU-UHFFFAOYSA-N
MW391.60 g/mol
LogP6.75
Rot. Bonds4

About 8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane

8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane (PubChem CID 11303893) has the molecular formula C24H25NS2 and a molecular weight of 391.60 g/mol. Its IUPAC name is 8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane
PubChem CID11303893
Molecular FormulaC24H25NS2
Molecular Weight391.60 g/mol
Exact Mass391.14
IUPAC Name8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane
SMILESCc1ccsc1CN1C2CCC1CC(=C(c1ccccc1)c1ccsc1)C2
InChIInChI=1S/C24H25NS2/c1-17-9-12-27-23(17)15-25-21-7-8-22(25)14-20(13-21)24(19-10-11-26-16-19)18-5-3-2-4-6-18/h2-6,9-12,16,21-22H,7-8,13-15H2,1H3
InChIKeyBPUHIPCKCPQAGU-UHFFFAOYSA-N
XLogP6.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane (CID 11303893) is 8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane is Cc1ccsc1CN1C2CCC1CC(=C(c1ccccc1)c1ccsc1)C2.
What is the InChIKey of 8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane?
The InChIKey is BPUHIPCKCPQAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NS2/c1-17-9-12-27-23(17)15-25-21-7-8-22(25)14-20(13-21)24(19-10-11-26-16-19)18-5-3-2-4-6-18/h2-6,9-12,16,21-22H,7-8,13-15H2,1H3.
What are the key properties of 8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane?
8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane has a molecular weight of 391.60 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methylthiophen-2-yl)methyl]-3-[phenyl(thiophen-3-yl)methylidene]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11303893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).