4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline

C23H19NOS — CID 25058308

IUPAC4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline
SMILESCOc1ccc(-c2sc3ccccc3c2/C=C/c2ccc(N)cc2)cc1
InChIInChI=1S/C23H19NOS/c1-25-19-13-9-17(10-14-19)23-21(20-4-2-3-5-22(20)26-23)15-8-16-6-11-18(24)12-7-16/h2-15H,24H2,1H3/b15-8+
InChIKeyCCXJYSRCSFBICK-OVCLIPMQSA-N
MW357.48 g/mol
LogP6.33
Rot. Bonds4

About 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline

4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline (PubChem CID 25058308) has the molecular formula C23H19NOS and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline
PubChem CID25058308
Molecular FormulaC23H19NOS
Molecular Weight357.48 g/mol
Exact Mass357.12
IUPAC Name4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline
SMILESCOc1ccc(-c2sc3ccccc3c2/C=C/c2ccc(N)cc2)cc1
InChIInChI=1S/C23H19NOS/c1-25-19-13-9-17(10-14-19)23-21(20-4-2-3-5-22(20)26-23)15-8-16-6-11-18(24)12-7-16/h2-15H,24H2,1H3/b15-8+
InChIKeyCCXJYSRCSFBICK-OVCLIPMQSA-N
XLogP6.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline?
The IUPAC name of 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline (CID 25058308) is 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline is COc1ccc(-c2sc3ccccc3c2/C=C/c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline?
The InChIKey is CCXJYSRCSFBICK-OVCLIPMQSA-N. The full InChI is InChI=1S/C23H19NOS/c1-25-19-13-9-17(10-14-19)23-21(20-4-2-3-5-22(20)26-23)15-8-16-6-11-18(24)12-7-16/h2-15H,24H2,1H3/b15-8+.
What are the key properties of 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline?
4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline has a molecular weight of 357.48 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline is sourced from PubChem (CID 25058308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).