5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide

C22H21N3O6S2 — CID 25190912

IUPAC5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide
SMILESCOc1cc2ncn(-c3cc(OCc4ccc(S(C)(=O)=O)cc4)c(C(N)=O)s3)c2cc1OC
InChIInChI=1S/C22H21N3O6S2/c1-29-17-8-15-16(9-18(17)30-2)25(12-24-15)20-10-19(21(32-20)22(23)26)31-11-13-4-6-14(7-5-13)33(3,27)28/h4-10,12H,11H2,1-3H3,(H2,23,26)
InChIKeyYYZTVTZCYVZGRB-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.19
Rot. Bonds8

About 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide

5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide (PubChem CID 25190912) has the molecular formula C22H21N3O6S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide
PubChem CID25190912
Molecular FormulaC22H21N3O6S2
Molecular Weight487.56 g/mol
Exact Mass487.09
IUPAC Name5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide
SMILESCOc1cc2ncn(-c3cc(OCc4ccc(S(C)(=O)=O)cc4)c(C(N)=O)s3)c2cc1OC
InChIInChI=1S/C22H21N3O6S2/c1-29-17-8-15-16(9-18(17)30-2)25(12-24-15)20-10-19(21(32-20)22(23)26)31-11-13-4-6-14(7-5-13)33(3,27)28/h4-10,12H,11H2,1-3H3,(H2,23,26)
InChIKeyYYZTVTZCYVZGRB-UHFFFAOYSA-N
XLogP3.19
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide?
The IUPAC name of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide (CID 25190912) is 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide.
What is the SMILES notation for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide?
The canonical SMILES for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide is COc1cc2ncn(-c3cc(OCc4ccc(S(C)(=O)=O)cc4)c(C(N)=O)s3)c2cc1OC.
What is the InChIKey of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide?
The InChIKey is YYZTVTZCYVZGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S2/c1-29-17-8-15-16(9-18(17)30-2)25(12-24-15)20-10-19(21(32-20)22(23)26)31-11-13-4-6-14(7-5-13)33(3,27)28/h4-10,12H,11H2,1-3H3,(H2,23,26).
What are the key properties of 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide?
5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethoxybenzimidazol-1-yl)-3-[(4-methylsulfonylphenyl)methoxy]thiophene-2-carboxamide is sourced from PubChem (CID 25190912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).