5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one

C14H12Br2N2O2S — CID 80536807

IUPAC5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)c3cc(Br)c(Br)s3)ccc21
InChIInChI=1S/C14H12Br2N2O2S/c1-17-9-4-3-7(5-10(9)18(2)14(17)20)12(19)11-6-8(15)13(16)21-11/h3-6,12,19H,1-2H3
InChIKeyYRXCPVZKDFZVHX-UHFFFAOYSA-N
MW432.14 g/mol
LogP3.55
Rot. Bonds2

About 5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one

5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 80536807) has the molecular formula C14H12Br2N2O2S and a molecular weight of 432.14 g/mol. Its IUPAC name is 5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID80536807
Molecular FormulaC14H12Br2N2O2S
Molecular Weight432.14 g/mol
Exact Mass429.90
IUPAC Name5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)c3cc(Br)c(Br)s3)ccc21
InChIInChI=1S/C14H12Br2N2O2S/c1-17-9-4-3-7(5-10(9)18(2)14(17)20)12(19)11-6-8(15)13(16)21-11/h3-6,12,19H,1-2H3
InChIKeyYRXCPVZKDFZVHX-UHFFFAOYSA-N
XLogP3.55
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.14
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-bromo-4-methylthiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
CID 79999176
5-[(2-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
CID 62300091
5-[(3-bromophenyl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one
CID 62300264
5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 79999604
(4,5-dibromothiophen-2-yl)-(3,4-diethylphenyl)methanol
CID 115482630
5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 107964768
(4,5-dibromothiophen-2-yl)-(4-ethylphenyl)methanol
CID 80535254
(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 80535432
5-[hydroxy-(2-methylphenyl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62299917
1,3-dimethyl-5-propan-2-ylbenzimidazol-2-one
CID 59333227
(4,5-dibromothiophen-2-yl)-(4-propylphenyl)methanol
CID 80537952
5-(4,5-dibromothiophene-2-carbonyl)-1,3-dimethylbenzimidazol-2-one
CID 80534198

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one (CID 80536807) is 5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(O)c3cc(Br)c(Br)s3)ccc21.
What is the InChIKey of 5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is YRXCPVZKDFZVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2S/c1-17-9-4-3-7(5-10(9)18(2)14(17)20)12(19)11-6-8(15)13(16)21-11/h3-6,12,19H,1-2H3.
What are the key properties of 5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one?
5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 432.14 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 80536807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).