methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate

C17H14BrN3O3S — CID 17246555

IUPACmethyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C17H14BrN3O3S/c1-24-16(23)11-4-2-3-5-12(11)19-15(22)9-25-17-20-13-7-6-10(18)8-14(13)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyRWWLGKACWRSPLP-UHFFFAOYSA-N
MW420.29 g/mol
LogP3.84
Rot. Bonds5

About methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 17246555) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID17246555
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC Namemethyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C17H14BrN3O3S/c1-24-16(23)11-4-2-3-5-12(11)19-15(22)9-25-17-20-13-7-6-10(18)8-14(13)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyRWWLGKACWRSPLP-UHFFFAOYSA-N
XLogP3.84
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
CID 2390981
2-[2-(5,6-Dimethyl-1H-benzimidazol-2-ylthio)acetamido]benzoic acid
CID 541459
methyl 2-({[(5-nitro-1H-benzimidazol-2-yl)thio]acetyl}amino)benzoate
CID 2946638
methyl 2-{2-[(5-chloro-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamido}benzoate
CID 7994969
methyl 2-[[2-[[6-(dimethylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 135223492
methyl 2-({[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}amino)benzoate
CID 1297775
methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate
CID 705583
methyl 2-[[2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 137637851
methyl 2-[[2-[[6-(methylamino)-1H-benzimidazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 137657205
methyl 2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}benzoate
CID 935304
methyl 4-(6-bromo-1H-benzimidazol-2-yl)benzoate
CID 103597104
2-Amino-3-(1H-benzoimidazole-2-sulfinylmethyl)-benzoic acid methyl ester
CID 14064694

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 17246555) is methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is RWWLGKACWRSPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c1-24-16(23)11-4-2-3-5-12(11)19-15(22)9-25-17-20-13-7-6-10(18)8-14(13)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21).
What are the key properties of methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 420.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 17246555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).