2-(1-benzothiophen-3-yl)-N-benzylaniline

C21H17NS — CID 139252445

IUPAC2-(1-benzothiophen-3-yl)-N-benzylaniline
SMILESc1ccc(CNc2ccccc2-c2csc3ccccc23)cc1
InChIInChI=1S/C21H17NS/c1-2-8-16(9-3-1)14-22-20-12-6-4-10-17(20)19-15-23-21-13-7-5-11-18(19)21/h1-13,15,22H,14H2
InChIKeyIDDYRSPFRJRVID-UHFFFAOYSA-N
MW315.44 g/mol
LogP6.18
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-N-benzylaniline

2-(1-benzothiophen-3-yl)-N-benzylaniline (PubChem CID 139252445) has the molecular formula C21H17NS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-benzylaniline.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-benzylaniline
PubChem CID139252445
Molecular FormulaC21H17NS
Molecular Weight315.44 g/mol
Exact Mass315.11
IUPAC Name2-(1-benzothiophen-3-yl)-N-benzylaniline
SMILESc1ccc(CNc2ccccc2-c2csc3ccccc23)cc1
InChIInChI=1S/C21H17NS/c1-2-8-16(9-3-1)14-22-20-12-6-4-10-17(20)19-15-23-21-13-7-5-11-18(19)21/h1-13,15,22H,14H2
InChIKeyIDDYRSPFRJRVID-UHFFFAOYSA-N
XLogP6.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-benzylaniline?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-benzylaniline (CID 139252445) is 2-(1-benzothiophen-3-yl)-N-benzylaniline.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-benzylaniline?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-benzylaniline is c1ccc(CNc2ccccc2-c2csc3ccccc23)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-benzylaniline?
The InChIKey is IDDYRSPFRJRVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NS/c1-2-8-16(9-3-1)14-22-20-12-6-4-10-17(20)19-15-23-21-13-7-5-11-18(19)21/h1-13,15,22H,14H2.
What are the key properties of 2-(1-benzothiophen-3-yl)-N-benzylaniline?
2-(1-benzothiophen-3-yl)-N-benzylaniline has a molecular weight of 315.44 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-benzylaniline is sourced from PubChem (CID 139252445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).