tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C18H20IN3O2S — CID 144601486

IUPACtert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ccc(C#CSI)cc2[nH]1
InChIInChI=1S/C18H20IN3O2S/c1-18(2,3)24-17(23)22-9-4-5-15(22)16-20-13-7-6-12(8-10-25-19)11-14(13)21-16/h6-7,11,15H,4-5,9H2,1-3H3,(H,20,21)
InChIKeyVIVMBIQPQVJVJP-UHFFFAOYSA-N
MW469.35 g/mol
LogP5.03
Rot. Bonds1

About tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 144601486) has the molecular formula C18H20IN3O2S and a molecular weight of 469.35 g/mol. Its IUPAC name is tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID144601486
Molecular FormulaC18H20IN3O2S
Molecular Weight469.35 g/mol
Exact Mass469.03
IUPAC Nametert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc2ccc(C#CSI)cc2[nH]1
InChIInChI=1S/C18H20IN3O2S/c1-18(2,3)24-17(23)22-9-4-5-15(22)16-20-13-7-6-12(8-10-25-19)11-14(13)21-16/h6-7,11,15H,4-5,9H2,1-3H3,(H,20,21)
InChIKeyVIVMBIQPQVJVJP-UHFFFAOYSA-N
XLogP5.03
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 143939555
tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
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CID 59481364
tert-butyl 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540214
tert-butyl (2S)-2-[5-[4-[2-[2-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 159849956
tert-butyl 2-[5-[4-[2-[2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 91239161
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CID 58316320
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CID 59237071
tert-butyl (2S,4R)-4-hydroxy-2-[6-[2-[2-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59237002
tert-butyl (2S)-2-(6-prop-2-enyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 170985706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 144601486) is tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2ccc(C#CSI)cc2[nH]1.
What is the InChIKey of tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is VIVMBIQPQVJVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN3O2S/c1-18(2,3)24-17(23)22-9-4-5-15(22)16-20-13-7-6-12(8-10-25-19)11-14(13)21-16/h6-7,11,15H,4-5,9H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 469.35 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(2-iodosulfanylethynyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 144601486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).