5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile

C15H10BrN3OS — CID 114893409

IUPAC5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
SMILESCOc1ccc2nc(Sc3ccc(Br)cc3C#N)[nH]c2c1
InChIInChI=1S/C15H10BrN3OS/c1-20-11-3-4-12-13(7-11)19-15(18-12)21-14-5-2-10(16)6-9(14)8-17/h2-7H,1H3,(H,18,19)
InChIKeyDDKLYWRFTXUQMH-UHFFFAOYSA-N
MW360.24 g/mol
LogP4.36
Rot. Bonds3

About 5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile

5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile (PubChem CID 114893409) has the molecular formula C15H10BrN3OS and a molecular weight of 360.24 g/mol. Its IUPAC name is 5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
PubChem CID114893409
Molecular FormulaC15H10BrN3OS
Molecular Weight360.24 g/mol
Exact Mass358.97
IUPAC Name5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
SMILESCOc1ccc2nc(Sc3ccc(Br)cc3C#N)[nH]c2c1
InChIInChI=1S/C15H10BrN3OS/c1-20-11-3-4-12-13(7-11)19-15(18-12)21-14-5-2-10(16)6-9(14)8-17/h2-7H,1H3,(H,18,19)
InChIKeyDDKLYWRFTXUQMH-UHFFFAOYSA-N
XLogP4.36
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 61295612
3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 43518360
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile
CID 81301506
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 107930978
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile
CID 107551332
[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]methanol
CID 63813247
[3-chloro-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]methanamine
CID 63087024
(1R)-1-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanol
CID 63812775
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-4-methoxy-N,N-dimethylaniline
CID 19866646
4-chloro-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-2-amine
CID 80735327
2-[(6-fluoro-2-pyridinyl)sulfanyl]-6-methoxy-1H-benzimidazole
CID 61228416
2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-6-methoxy-1H-benzimidazole
CID 62482154

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile (CID 114893409) is 5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile is COc1ccc2nc(Sc3ccc(Br)cc3C#N)[nH]c2c1.
What is the InChIKey of 5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile?
The InChIKey is DDKLYWRFTXUQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3OS/c1-20-11-3-4-12-13(7-11)19-15(18-12)21-14-5-2-10(16)6-9(14)8-17/h2-7H,1H3,(H,18,19).
What are the key properties of 5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile?
5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile has a molecular weight of 360.24 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 114893409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).