3-(1-benzothiophen-2-yl)-N,N-dimethylaniline

C16H15NS — CID 21315909

IUPAC3-(1-benzothiophen-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2cc3ccccc3s2)c1
InChIInChI=1S/C16H15NS/c1-17(2)14-8-5-7-12(10-14)16-11-13-6-3-4-9-15(13)18-16/h3-11H,1-2H3
InChIKeyLPTHVPMOURICAN-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.63
Rot. Bonds2

About 3-(1-benzothiophen-2-yl)-N,N-dimethylaniline

3-(1-benzothiophen-2-yl)-N,N-dimethylaniline (PubChem CID 21315909) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-N,N-dimethylaniline
PubChem CID21315909
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name3-(1-benzothiophen-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2cc3ccccc3s2)c1
InChIInChI=1S/C16H15NS/c1-17(2)14-8-5-7-12(10-14)16-11-13-6-3-4-9-15(13)18-16/h3-11H,1-2H3
InChIKeyLPTHVPMOURICAN-UHFFFAOYSA-N
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-N,N-dimethylaniline?
The IUPAC name of 3-(1-benzothiophen-2-yl)-N,N-dimethylaniline (CID 21315909) is 3-(1-benzothiophen-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-N,N-dimethylaniline is CN(C)c1cccc(-c2cc3ccccc3s2)c1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-N,N-dimethylaniline?
The InChIKey is LPTHVPMOURICAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-17(2)14-8-5-7-12(10-14)16-11-13-6-3-4-9-15(13)18-16/h3-11H,1-2H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-N,N-dimethylaniline?
3-(1-benzothiophen-2-yl)-N,N-dimethylaniline has a molecular weight of 253.37 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 21315909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).