5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one

C12H7Br3N2O2S — CID 80538823

IUPAC5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(O)c3cc(Br)c(Br)s3)cc2[nH]1
InChIInChI=1S/C12H7Br3N2O2S/c13-5-2-8-7(16-12(19)17-8)1-4(5)10(18)9-3-6(14)11(15)20-9/h1-3,10,18H,(H2,16,17,19)
InChIKeyYCLDDNNUNVSECD-UHFFFAOYSA-N
MW482.98 g/mol
LogP4.29
Rot. Bonds2

About 5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 80538823) has the molecular formula C12H7Br3N2O2S and a molecular weight of 482.98 g/mol. Its IUPAC name is 5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID80538823
Molecular FormulaC12H7Br3N2O2S
Molecular Weight482.98 g/mol
Exact Mass479.78
IUPAC Name5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)c(C(O)c3cc(Br)c(Br)s3)cc2[nH]1
InChIInChI=1S/C12H7Br3N2O2S/c13-5-2-8-7(16-12(19)17-8)1-4(5)10(18)9-3-6(14)11(15)20-9/h1-3,10,18H,(H2,16,17,19)
InChIKeyYCLDDNNUNVSECD-UHFFFAOYSA-N
XLogP4.29
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one (CID 80538823) is 5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(Br)c(C(O)c3cc(Br)c(Br)s3)cc2[nH]1.
What is the InChIKey of 5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is YCLDDNNUNVSECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br3N2O2S/c13-5-2-8-7(16-12(19)17-8)1-4(5)10(18)9-3-6(14)11(15)20-9/h1-3,10,18H,(H2,16,17,19).
What are the key properties of 5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 482.98 g/mol, XLogP of 4.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4,5-dibromothiophen-2-yl)-hydroxymethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 80538823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).