2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide

C20H18BrN3OS — CID 2853814

IUPAC2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2cccs2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C20H17N3OS.BrH/c21-20-22(13-15-7-2-1-3-8-15)16-9-4-5-10-17(16)23(20)14-18(24)19-11-6-12-25-19;/h1-12,21H,13-14H2;1H/b21-20-;
InChIKeyRFQRXUQYQMZKHP-CFRCJOIHSA-N
MW428.36 g/mol
LogP4.49
Rot. Bonds5

About 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide

2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide (PubChem CID 2853814) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide
PubChem CID2853814
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2cccs2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C20H17N3OS.BrH/c21-20-22(13-15-7-2-1-3-8-15)16-9-4-5-10-17(16)23(20)14-18(24)19-11-6-12-25-19;/h1-12,21H,13-14H2;1H/b21-20-;
InChIKeyRFQRXUQYQMZKHP-CFRCJOIHSA-N
XLogP4.49
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 54.49
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-thiophen-2-ylethanone;hydrobromide?
The IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide (CID 2853814) is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide.
What is the SMILES notation for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide?
The canonical SMILES for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide is Br.[H]/N=c1\n(CC(=O)c2cccs2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide?
The InChIKey is RFQRXUQYQMZKHP-CFRCJOIHSA-N. The full InChI is InChI=1S/C20H17N3OS.BrH/c21-20-22(13-15-7-2-1-3-8-15)16-9-4-5-10-17(16)23(20)14-18(24)19-11-6-12-25-19;/h1-12,21H,13-14H2;1H/b21-20-;.
What are the key properties of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide?
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide has a molecular weight of 428.36 g/mol, XLogP of 4.49, 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-thiophen-2-ylethanone;hydrobromide is sourced from PubChem (CID 2853814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).