2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline

C22H19NOS — CID 139252446

IUPAC2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccccc2-c2csc3ccccc23)cc1
InChIInChI=1S/C22H19NOS/c1-24-17-12-10-16(11-13-17)14-23-21-8-4-2-6-18(21)20-15-25-22-9-5-3-7-19(20)22/h2-13,15,23H,14H2,1H3
InChIKeyRANHNVSOVJMLPE-UHFFFAOYSA-N
MW345.47 g/mol
LogP6.19
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline

2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline (PubChem CID 139252446) has the molecular formula C22H19NOS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline
PubChem CID139252446
Molecular FormulaC22H19NOS
Molecular Weight345.47 g/mol
Exact Mass345.12
IUPAC Name2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccccc2-c2csc3ccccc23)cc1
InChIInChI=1S/C22H19NOS/c1-24-17-12-10-16(11-13-17)14-23-21-8-4-2-6-18(21)20-15-25-22-9-5-3-7-19(20)22/h2-13,15,23H,14H2,1H3
InChIKeyRANHNVSOVJMLPE-UHFFFAOYSA-N
XLogP6.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline (CID 139252446) is 2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline is COc1ccc(CNc2ccccc2-c2csc3ccccc23)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline?
The InChIKey is RANHNVSOVJMLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NOS/c1-24-17-12-10-16(11-13-17)14-23-21-8-4-2-6-18(21)20-15-25-22-9-5-3-7-19(20)22/h2-13,15,23H,14H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline?
2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline has a molecular weight of 345.47 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-[(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 139252446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).