2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile

C10H7BrN2S — CID 130884967

IUPAC2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1c(Br)ccc2scc(N)c12
InChIInChI=1S/C10H7BrN2S/c11-7-1-2-9-10(6(7)3-4-12)8(13)5-14-9/h1-2,5H,3,13H2
InChIKeyFZZYTRRXCXMXSF-UHFFFAOYSA-N
MW267.15 g/mol
LogP3.31
Rot. Bonds1

About 2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile

2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile (PubChem CID 130884967) has the molecular formula C10H7BrN2S and a molecular weight of 267.15 g/mol. Its IUPAC name is 2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile
PubChem CID130884967
Molecular FormulaC10H7BrN2S
Molecular Weight267.15 g/mol
Exact Mass265.95
IUPAC Name2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile
SMILESN#CCc1c(Br)ccc2scc(N)c12
InChIInChI=1S/C10H7BrN2S/c11-7-1-2-9-10(6(7)3-4-12)8(13)5-14-9/h1-2,5H,3,13H2
InChIKeyFZZYTRRXCXMXSF-UHFFFAOYSA-N
XLogP3.31
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.15
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-amino-5-hydroxy-1-benzothiophen-4-yl)acetonitrile
CID 131060134
2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile
CID 153406802
5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile
CID 130788679
2-(3-amino-6-fluoro-1-benzothiophen-4-yl)acetonitrile
CID 130820910
2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile
CID 130839609
4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine
CID 130941932
2-(3-amino-7-bromo-1-benzothiophen-5-yl)acetonitrile
CID 130805458
2-(3-amino-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130855181
5-bromo-4-chloro-1-benzothiophene-3-carbonitrile
CID 130820869
2-(5-amino-3-oxo-1,2-benzothiazol-4-yl)acetonitrile
CID 54479954
2-(4,6-dibromo-1-benzothiophen-5-yl)acetonitrile
CID 131076509
3,5-dibromo-1-benzothiophen-4-ol
CID 131138178

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile?
The IUPAC name of 2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile (CID 130884967) is 2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile?
The canonical SMILES for 2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile is N#CCc1c(Br)ccc2scc(N)c12.
What is the InChIKey of 2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile?
The InChIKey is FZZYTRRXCXMXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2S/c11-7-1-2-9-10(6(7)3-4-12)8(13)5-14-9/h1-2,5H,3,13H2.
What are the key properties of 2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile?
2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile has a molecular weight of 267.15 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile is sourced from PubChem (CID 130884967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).