5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one

C14H13BrN2O2S — CID 62352035

IUPAC5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)c3cccs3)c(Br)cc21
InChIInChI=1S/C14H13BrN2O2S/c1-16-10-6-8(13(18)12-4-3-5-20-12)9(15)7-11(10)17(2)14(16)19/h3-7,13,18H,1-2H3
InChIKeyKRTDLQGAJAKVMT-UHFFFAOYSA-N
MW353.24 g/mol
LogP2.78
Rot. Bonds2

About 5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one

5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 62352035) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID62352035
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)c3cccs3)c(Br)cc21
InChIInChI=1S/C14H13BrN2O2S/c1-16-10-6-8(13(18)12-4-3-5-20-12)9(15)7-11(10)17(2)14(16)19/h3-7,13,18H,1-2H3
InChIKeyKRTDLQGAJAKVMT-UHFFFAOYSA-N
XLogP2.78
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 82174566
5-bromo-6-[hydroxy-(2-methylfuran-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62352175
5-bromo-6-(1-bromoethyl)-1,3-dimethylbenzimidazol-2-one
CID 62352354
5-bromo-6-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one
CID 62350096
5,6-dibromo-1,3-dimethylbenzimidazol-2-one
CID 3517091
5-bromo-6-(1-bromobutyl)-1,3-dimethylbenzimidazol-2-one
CID 62350107
5-bromo-6-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62352206
5-bromo-6-[bromo-(5-bromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 107964782
5-[amino-(5-methylthiophen-2-yl)methyl]-6-bromo-1,3-dimethylbenzimidazol-2-one
CID 62351849
5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
CID 62300091
4-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-hydroxybutanoic acid
CID 62350963
5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
CID 80536807

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one (CID 62352035) is 5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(O)c3cccs3)c(Br)cc21.
What is the InChIKey of 5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is KRTDLQGAJAKVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c1-16-10-6-8(13(18)12-4-3-5-20-12)9(15)7-11(10)17(2)14(16)19/h3-7,13,18H,1-2H3.
What are the key properties of 5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 353.24 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[hydroxy(thiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62352035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).