ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate

C18H16BrN3O3S — CID 17246559

IUPACethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc3ccc(Br)cc3[nH]2)c1
InChIInChI=1S/C18H16BrN3O3S/c1-2-25-17(24)11-4-3-5-13(8-11)20-16(23)10-26-18-21-14-7-6-12(19)9-15(14)22-18/h3-9H,2,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyLYCVITFHLQDDDK-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.23
Rot. Bonds6

About ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate

ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 17246559) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID17246559
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Nameethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc3ccc(Br)cc3[nH]2)c1
InChIInChI=1S/C18H16BrN3O3S/c1-2-25-17(24)11-4-3-5-13(8-11)20-16(23)10-26-18-21-14-7-6-12(19)9-15(14)22-18/h3-9H,2,10H2,1H3,(H,20,23)(H,21,22)
InChIKeyLYCVITFHLQDDDK-UHFFFAOYSA-N
XLogP4.23
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246556
2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 17246536
2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]-N-(3-bromo-4-methylphenyl)acetamide
CID 17246561
N-(3-acetylphenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1205153
ethyl 3-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135888113
N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2618184
3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride
CID 135393737
ethyl 3-[[2-[[5-(4-bromophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 46259785
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[7-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325035
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 9228238
N'-[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 17246584
ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155371

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 17246559) is ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nc3ccc(Br)cc3[nH]2)c1.
What is the InChIKey of ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is LYCVITFHLQDDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c1-2-25-17(24)11-4-3-5-13(8-11)20-16(23)10-26-18-21-14-7-6-12(19)9-15(14)22-18/h3-9H,2,10H2,1H3,(H,20,23)(H,21,22).
What are the key properties of ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 434.32 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 17246559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).