4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline

C25H21NOS — CID 25058325

IUPAC4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline
SMILESCOc1ccccc1-c1sc2ccccc2c1C#Cc1ccc(N(C)C)cc1
InChIInChI=1S/C25H21NOS/c1-26(2)19-15-12-18(13-16-19)14-17-21-20-8-5-7-11-24(20)28-25(21)22-9-4-6-10-23(22)27-3/h4-13,15-16H,1-3H3
InChIKeyNTVQYSHMADJYQA-UHFFFAOYSA-N
MW383.52 g/mol
LogP6.04
Rot. Bonds3

About 4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline

4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline (PubChem CID 25058325) has the molecular formula C25H21NOS and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline
PubChem CID25058325
Molecular FormulaC25H21NOS
Molecular Weight383.52 g/mol
Exact Mass383.13
IUPAC Name4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline
SMILESCOc1ccccc1-c1sc2ccccc2c1C#Cc1ccc(N(C)C)cc1
InChIInChI=1S/C25H21NOS/c1-26(2)19-15-12-18(13-16-19)14-17-21-20-8-5-7-11-24(20)28-25(21)22-9-4-6-10-23(22)27-3/h4-13,15-16H,1-3H3
InChIKeyNTVQYSHMADJYQA-UHFFFAOYSA-N
XLogP6.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline (CID 25058325) is 4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline is COc1ccccc1-c1sc2ccccc2c1C#Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline?
The InChIKey is NTVQYSHMADJYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NOS/c1-26(2)19-15-12-18(13-16-19)14-17-21-20-8-5-7-11-24(20)28-25(21)22-9-4-6-10-23(22)27-3/h4-13,15-16H,1-3H3.
What are the key properties of 4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline?
4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline has a molecular weight of 383.52 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 25058325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).