5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one

C14H12BrClN2OS — CID 107964767

IUPAC5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)c3csc(Br)c3)ccc21
InChIInChI=1S/C14H12BrClN2OS/c1-17-10-4-3-8(5-11(10)18(2)14(17)19)13(16)9-6-12(15)20-7-9/h3-7,13H,1-2H3
InChIKeyYBQYGYBMTMHBPQ-UHFFFAOYSA-N
MW371.69 g/mol
LogP4.03
Rot. Bonds2

About 5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one

5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 107964767) has the molecular formula C14H12BrClN2OS and a molecular weight of 371.69 g/mol. Its IUPAC name is 5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID107964767
Molecular FormulaC14H12BrClN2OS
Molecular Weight371.69 g/mol
Exact Mass369.95
IUPAC Name5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Cl)c3csc(Br)c3)ccc21
InChIInChI=1S/C14H12BrClN2OS/c1-17-10-4-3-8(5-11(10)18(2)14(17)19)13(16)9-6-12(15)20-7-9/h3-7,13H,1-2H3
InChIKeyYBQYGYBMTMHBPQ-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 ≤ 500371.69
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one (CID 107964767) is 5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Cl)c3csc(Br)c3)ccc21.
What is the InChIKey of 5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is YBQYGYBMTMHBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2OS/c1-17-10-4-3-8(5-11(10)18(2)14(17)19)13(16)9-6-12(15)20-7-9/h3-7,13H,1-2H3.
What are the key properties of 5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one?
5-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 371.69 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-[(5-bromothiophen-3-yl)-chloromethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 107964767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).