2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide

C20H17Br2N3OS — CID 2858900

IUPAC2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2ccc(Br)s2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C20H16BrN3OS.BrH/c21-19-11-10-18(26-19)17(25)13-24-16-9-5-4-8-15(16)23(20(24)22)12-14-6-2-1-3-7-14;/h1-11,22H,12-13H2;1H/b22-20-;
InChIKeyVXMNVIRMSNTHQN-KGYDJYTLSA-N
MW507.25 g/mol
LogP5.26
Rot. Bonds5

About 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide

2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide (PubChem CID 2858900) has the molecular formula C20H17Br2N3OS and a molecular weight of 507.25 g/mol. Its IUPAC name is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide
PubChem CID2858900
Molecular FormulaC20H17Br2N3OS
Molecular Weight507.25 g/mol
Exact Mass504.95
IUPAC Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2ccc(Br)s2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C20H16BrN3OS.BrH/c21-19-11-10-18(26-19)17(25)13-24-16-9-5-4-8-15(16)23(20(24)22)12-14-6-2-1-3-7-14;/h1-11,22H,12-13H2;1H/b22-20-;
InChIKeyVXMNVIRMSNTHQN-KGYDJYTLSA-N
XLogP5.26
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.25
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide?
The IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide (CID 2858900) is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide.
What is the SMILES notation for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide?
The canonical SMILES for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide is Br.[H]/N=c1\n(CC(=O)c2ccc(Br)s2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide?
The InChIKey is VXMNVIRMSNTHQN-KGYDJYTLSA-N. The full InChI is InChI=1S/C20H16BrN3OS.BrH/c21-19-11-10-18(26-19)17(25)13-24-16-9-5-4-8-15(16)23(20(24)22)12-14-6-2-1-3-7-14;/h1-11,22H,12-13H2;1H/b22-20-;.
What are the key properties of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide?
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide has a molecular weight of 507.25 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5-bromothiophen-2-yl)ethanone;hydrobromide is sourced from PubChem (CID 2858900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).