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

C21H18BrN3O4S — CID 10254917

IUPAC3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
SMILESCOc1cc2ncn(-c3cc(OCc4ccccc4Br)c(C(N)=O)s3)c2cc1OC
InChIInChI=1S/C21H18BrN3O4S/c1-27-16-7-14-15(8-17(16)28-2)25(11-24-14)19-9-18(20(30-19)21(23)26)29-10-12-5-3-4-6-13(12)22/h3-9,11H,10H2,1-2H3,(H2,23,26)
InChIKeyTUIAPCRJMAZDMG-UHFFFAOYSA-N
MW488.36 g/mol
LogP4.54
Rot. Bonds7

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

3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide (PubChem CID 10254917) has the molecular formula C21H18BrN3O4S and a molecular weight of 488.36 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
PubChem CID10254917
Molecular FormulaC21H18BrN3O4S
Molecular Weight488.36 g/mol
Exact Mass487.02
IUPAC Name3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
SMILESCOc1cc2ncn(-c3cc(OCc4ccccc4Br)c(C(N)=O)s3)c2cc1OC
InChIInChI=1S/C21H18BrN3O4S/c1-27-16-7-14-15(8-17(16)28-2)25(11-24-14)19-9-18(20(30-19)21(23)26)29-10-12-5-3-4-6-13(12)22/h3-9,11H,10H2,1-2H3,(H2,23,26)
InChIKeyTUIAPCRJMAZDMG-UHFFFAOYSA-N
XLogP4.54
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?
The IUPAC name of 3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide (CID 10254917) is 3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide is COc1cc2ncn(-c3cc(OCc4ccccc4Br)c(C(N)=O)s3)c2cc1OC.
What is the InChIKey of 3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?
The InChIKey is TUIAPCRJMAZDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4S/c1-27-16-7-14-15(8-17(16)28-2)25(11-24-14)19-9-18(20(30-19)21(23)26)29-10-12-5-3-4-6-13(12)22/h3-9,11H,10H2,1-2H3,(H2,23,26).
What are the key properties of 3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?
3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide has a molecular weight of 488.36 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 10254917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).