N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C17H21NOS — CID 64864191

IUPACN-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(Nc2ccc3sccc3c2)C2CCCOC21
InChIInChI=1S/C17H21NOS/c1-17(2)15(13-4-3-8-19-16(13)17)18-12-5-6-14-11(10-12)7-9-20-14/h5-7,9-10,13,15-16,18H,3-4,8H2,1-2H3
InChIKeyAALSBBLUICYUGI-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.52
Rot. Bonds2

About N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 64864191) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID64864191
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC NameN-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(Nc2ccc3sccc3c2)C2CCCOC21
InChIInChI=1S/C17H21NOS/c1-17(2)15(13-4-3-8-19-16(13)17)18-12-5-6-14-11(10-12)7-9-20-14/h5-7,9-10,13,15-16,18H,3-4,8H2,1-2H3
InChIKeyAALSBBLUICYUGI-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 64864191) is N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C(Nc2ccc3sccc3c2)C2CCCOC21.
What is the InChIKey of N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is AALSBBLUICYUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-17(2)15(13-4-3-8-19-16(13)17)18-12-5-6-14-11(10-12)7-9-20-14/h5-7,9-10,13,15-16,18H,3-4,8H2,1-2H3.
What are the key properties of N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 287.43 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-yl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 64864191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).