[3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine

C19H23NOS — CID 91388498

IUPAC[3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine
SMILESCOc1cccc2cc(C3=C(CN)C4(C)CCC3(C)C4)sc12
InChIInChI=1S/C19H23NOS/c1-18-7-8-19(2,11-18)16(13(18)10-20)15-9-12-5-4-6-14(21-3)17(12)22-15/h4-6,9H,7-8,10-11,20H2,1-3H3
InChIKeyWZFKFAGLWCERKY-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.83
Rot. Bonds3

About [3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine

[3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine (PubChem CID 91388498) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is [3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine.

Molecular Properties

Compound Name[3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine
PubChem CID91388498
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name[3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine
SMILESCOc1cccc2cc(C3=C(CN)C4(C)CCC3(C)C4)sc12
InChIInChI=1S/C19H23NOS/c1-18-7-8-19(2,11-18)16(13(18)10-20)15-9-12-5-4-6-14(21-3)17(12)22-15/h4-6,9H,7-8,10-11,20H2,1-3H3
InChIKeyWZFKFAGLWCERKY-UHFFFAOYSA-N
XLogP4.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine?
The IUPAC name of [3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine (CID 91388498) is [3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine.
What is the SMILES notation for [3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine?
The canonical SMILES for [3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine is COc1cccc2cc(C3=C(CN)C4(C)CCC3(C)C4)sc12.
What is the InChIKey of [3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine?
The InChIKey is WZFKFAGLWCERKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-18-7-8-19(2,11-18)16(13(18)10-20)15-9-12-5-4-6-14(21-3)17(12)22-15/h4-6,9H,7-8,10-11,20H2,1-3H3.
What are the key properties of [3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine?
[3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine has a molecular weight of 313.47 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-methoxy-1-benzothiophen-2-yl)-1,4-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]methanamine is sourced from PubChem (CID 91388498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).