5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile

C22H19N3O5S2 — CID 11626927

IUPAC5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile
SMILESCOc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC
InChIInChI=1S/C22H19N3O5S2/c1-28-17-8-15-16(9-18(17)29-2)25(13-24-15)22-10-19(20(11-23)31-22)30-12-14-6-4-5-7-21(14)32(3,26)27/h4-10,13H,12H2,1-3H3
InChIKeyLDTAHRLHGHFHKP-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.96
Rot. Bonds7

About 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile

5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile (PubChem CID 11626927) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile
PubChem CID11626927
Molecular FormulaC22H19N3O5S2
Molecular Weight469.54 g/mol
Exact Mass469.08
IUPAC Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile
SMILESCOc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC
InChIInChI=1S/C22H19N3O5S2/c1-28-17-8-15-16(9-18(17)29-2)25(13-24-15)22-10-19(20(11-23)31-22)30-12-14-6-4-5-7-21(14)32(3,26)27/h4-10,13H,12H2,1-3H3
InChIKeyLDTAHRLHGHFHKP-UHFFFAOYSA-N
XLogP3.96
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[5-(3-hydroxypropoxy)-6-methoxy-1H-1,3-benzodiazol-1-yl]-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophene-2-carbonitrile
CID 11584228
5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-(oxolan-2-ylmethoxy)thiophene-2-carbonitrile
CID 11625181
5-{6-methoxy-5-[2-(morpholin-4-yl)ethoxy]-1H-1,3-benzodiazol-1-yl}-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophene-2-carbonitrile
CID 11706720
5-(1H-Benzimidazol-1-yl)-3-[(phenylmethyl)oxy]-2-thiophenecarbonitrile
CID 11709714
3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
CID 11743086
5-[5,6-bis(methyloxy)-1H-benzimidazol-1-yl]-3-({[2-(methylsulfonyl)phenyl]-methyl}oxy)-2-thiophenecarboxamide
CID 24281531
5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-[[4-(methylsulfonyl)phenyl]methoxy]-2-thiophenecarboxamide
CID 25190912
5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carbonitrile
CID 25190915
3-[(2-cyanophenyl)methoxy]-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
CID 25263093
5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-{[3-(dimethylamino)phenyl]methoxy}thiophene-2-carboxamide
CID 25263096
5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-[(4-methoxybenzyl)oxy]thiophene-2-carboxamide
CID 25263098
5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-(2-phenylethoxy)thiophene-2-carboxamide
CID 25263099

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile?
The IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile (CID 11626927) is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile.
What is the SMILES notation for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile?
The canonical SMILES for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile is COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC.
What is the InChIKey of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile?
The InChIKey is LDTAHRLHGHFHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c1-28-17-8-15-16(9-18(17)29-2)25(13-24-15)22-10-19(20(11-23)31-22)30-12-14-6-4-5-7-21(14)32(3,26)27/h4-10,13H,12H2,1-3H3.
What are the key properties of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile?
5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile has a molecular weight of 469.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(2-methylsulfonylphenyl)methoxy]thiophene-2-carbonitrile is sourced from PubChem (CID 11626927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).