5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one

C14H12BrIN2OS — CID 79684722

IUPAC5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Br)c3csc(I)c3)ccc21
InChIInChI=1S/C14H12BrIN2OS/c1-17-10-4-3-8(5-11(10)18(2)14(17)19)13(15)9-6-12(16)20-7-9/h3-7,13H,1-2H3
InChIKeyBRWSXMTWSFEAEE-UHFFFAOYSA-N
MW463.14 g/mol
LogP4.03
Rot. Bonds2

About 5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one

5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 79684722) has the molecular formula C14H12BrIN2OS and a molecular weight of 463.14 g/mol. Its IUPAC name is 5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID79684722
Molecular FormulaC14H12BrIN2OS
Molecular Weight463.14 g/mol
Exact Mass461.89
IUPAC Name5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Br)c3csc(I)c3)ccc21
InChIInChI=1S/C14H12BrIN2OS/c1-17-10-4-3-8(5-11(10)18(2)14(17)19)13(15)9-6-12(16)20-7-9/h3-7,13H,1-2H3
InChIKeyBRWSXMTWSFEAEE-UHFFFAOYSA-N
XLogP4.03
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.14
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one (CID 79684722) is 5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Br)c3csc(I)c3)ccc21.
What is the InChIKey of 5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is BRWSXMTWSFEAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrIN2OS/c1-17-10-4-3-8(5-11(10)18(2)14(17)19)13(15)9-6-12(16)20-7-9/h3-7,13H,1-2H3.
What are the key properties of 5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 463.14 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 79684722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).