3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile

C18H19N3O3S — CID 11552184

IUPAC3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile
SMILESCC[C@@H](C)Oc1cc(-n2cnc3cc(OC)c(OC)cc32)sc1C#N
InChIInChI=1S/C18H19N3O3S/c1-5-11(2)24-16-8-18(25-17(16)9-19)21-10-20-12-6-14(22-3)15(23-4)7-13(12)21/h6-8,10-11H,5H2,1-4H3/t11-/m1/s1
InChIKeyJXNXCDSAJKBUSO-LLVKDONJSA-N
MW357.44 g/mol
LogP4.15
Rot. Bonds6

About 3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile

3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile (PubChem CID 11552184) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile
PubChem CID11552184
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile
SMILESCC[C@@H](C)Oc1cc(-n2cnc3cc(OC)c(OC)cc32)sc1C#N
InChIInChI=1S/C18H19N3O3S/c1-5-11(2)24-16-8-18(25-17(16)9-19)21-10-20-12-6-14(22-3)15(23-4)7-13(12)21/h6-8,10-11H,5H2,1-4H3/t11-/m1/s1
InChIKeyJXNXCDSAJKBUSO-LLVKDONJSA-N
XLogP4.15
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile
CID 11647864
3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 68885899
5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile
CID 25190913
methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate
CID 143592286
5-(5-chlorobenzimidazol-1-yl)-3-phenylmethoxythiophene-2-carbonitrile
CID 11581407
3-[(4-carbamoylphenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 59855193
3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 11743086
3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 24831471
[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]methanamine
CID 22693579
3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 68568805
5-(5,6-dimethoxybenzimidazol-1-yl)-3-(2-methylphenyl)sulfonyloxythiophene-2-carboxylic acid
CID 57431381
[4-(3,5-dichlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazol-5-yl]oxymethanol
CID 71024111

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile?
The IUPAC name of 3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile (CID 11552184) is 3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile?
The canonical SMILES for 3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile is CC[C@@H](C)Oc1cc(-n2cnc3cc(OC)c(OC)cc32)sc1C#N.
What is the InChIKey of 3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile?
The InChIKey is JXNXCDSAJKBUSO-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-5-11(2)24-16-8-18(25-17(16)9-19)21-10-20-12-6-14(22-3)15(23-4)7-13(12)21/h6-8,10-11H,5H2,1-4H3/t11-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile?
3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile has a molecular weight of 357.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]oxy-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 11552184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).