1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine

C14H14BrN3O2S — CID 83003457

IUPAC1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine
SMILESCOc1cc2nc(N)n(Cc3ccc(Br)s3)c2cc1OC
InChIInChI=1S/C14H14BrN3O2S/c1-19-11-5-9-10(6-12(11)20-2)18(14(16)17-9)7-8-3-4-13(15)21-8/h3-6H,7H2,1-2H3,(H2,16,17)
InChIKeyIWHCIMNPIOKUKG-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.51
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine

1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine (PubChem CID 83003457) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine
PubChem CID83003457
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine
SMILESCOc1cc2nc(N)n(Cc3ccc(Br)s3)c2cc1OC
InChIInChI=1S/C14H14BrN3O2S/c1-19-11-5-9-10(6-12(11)20-2)18(14(16)17-9)7-8-3-4-13(15)21-8/h3-6H,7H2,1-2H3,(H2,16,17)
InChIKeyIWHCIMNPIOKUKG-UHFFFAOYSA-N
XLogP3.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine (CID 83003457) is 1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine is COc1cc2nc(N)n(Cc3ccc(Br)s3)c2cc1OC.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine?
The InChIKey is IWHCIMNPIOKUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c1-19-11-5-9-10(6-12(11)20-2)18(14(16)17-9)7-8-3-4-13(15)21-8/h3-6H,7H2,1-2H3,(H2,16,17).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine?
1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine has a molecular weight of 368.26 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethoxybenzimidazol-2-amine is sourced from PubChem (CID 83003457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).