2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile

C17H14N2S — CID 60981341

IUPAC2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile
SMILESN#CCc1ccc(NCc2csc3ccccc23)cc1
InChIInChI=1S/C17H14N2S/c18-10-9-13-5-7-15(8-6-13)19-11-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,19H,9,11H2
InChIKeyMPZZWQMXXHWWDT-UHFFFAOYSA-N
MW278.38 g/mol
LogP4.58
Rot. Bonds4

About 2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile

2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile (PubChem CID 60981341) has the molecular formula C17H14N2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile
PubChem CID60981341
Molecular FormulaC17H14N2S
Molecular Weight278.38 g/mol
Exact Mass278.09
IUPAC Name2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile
SMILESN#CCc1ccc(NCc2csc3ccccc23)cc1
InChIInChI=1S/C17H14N2S/c18-10-9-13-5-7-15(8-6-13)19-11-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,19H,9,11H2
InChIKeyMPZZWQMXXHWWDT-UHFFFAOYSA-N
XLogP4.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline
CID 65026198
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
CID 62700164
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile
CID 60681635
2-[4-[(2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43231833
1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115377092
2-[4-[(2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43231857
N-(1-benzothiophen-3-ylmethyl)-3-ethynylaniline
CID 62699030
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
N-(1-benzothiophen-3-ylmethyl)-2,6-dichloroaniline
CID 65468569
3-amino-4-(1-benzothiophen-3-ylmethylamino)benzonitrile
CID 89379237
N-(1-benzothiophen-3-ylmethyl)-1H-indazol-5-amine
CID 62699427

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile?
The IUPAC name of 2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile (CID 60981341) is 2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile is N#CCc1ccc(NCc2csc3ccccc23)cc1.
What is the InChIKey of 2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile?
The InChIKey is MPZZWQMXXHWWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S/c18-10-9-13-5-7-15(8-6-13)19-11-14-12-20-17-4-2-1-3-16(14)17/h1-8,12,19H,9,11H2.
What are the key properties of 2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile?
2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile has a molecular weight of 278.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile is sourced from PubChem (CID 60981341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).