5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile

C16H12N2OS — CID 63744509

IUPAC5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1OCc1csc2ccccc12
InChIInChI=1S/C16H12N2OS/c17-8-11-7-13(18)5-6-15(11)19-9-12-10-20-16-4-2-1-3-14(12)16/h1-7,10H,9,18H2
InChIKeyTYOANXVPANAHMM-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.93
Rot. Bonds3

About 5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile

5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile (PubChem CID 63744509) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile
PubChem CID63744509
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile
SMILESN#Cc1cc(N)ccc1OCc1csc2ccccc12
InChIInChI=1S/C16H12N2OS/c17-8-11-7-13(18)5-6-15(11)19-9-12-10-20-16-4-2-1-3-14(12)16/h1-7,10H,9,18H2
InChIKeyTYOANXVPANAHMM-UHFFFAOYSA-N
XLogP3.93
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline
CID 63744670
1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone
CID 116541051
4-(1-benzothiophen-3-ylmethoxy)-3-fluorobenzonitrile
CID 107670446
5-amino-2-(pyrimidin-2-ylmethoxy)benzonitrile
CID 55108435
3-[(2-fluorophenoxy)methyl]-1-benzothiophen-5-amine
CID 117174712
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-6-amine
CID 117178087
[2-(1-benzothiophen-3-ylmethoxy)-5-chlorophenyl]methanamine
CID 63743324
3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894
3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
CID 63742992
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
CID 114345639
3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene
CID 63739324

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile?
The IUPAC name of 5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile (CID 63744509) is 5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile.
What is the SMILES notation for 5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile?
The canonical SMILES for 5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile is N#Cc1cc(N)ccc1OCc1csc2ccccc12.
What is the InChIKey of 5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile?
The InChIKey is TYOANXVPANAHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c17-8-11-7-13(18)5-6-15(11)19-9-12-10-20-16-4-2-1-3-14(12)16/h1-7,10H,9,18H2.
What are the key properties of 5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile?
5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile has a molecular weight of 280.35 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile is sourced from PubChem (CID 63744509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).