methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate

C15H13N3O2S — CID 645213

IUPACmethyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C15H13N3O2S/c1-20-13(19)9-21-15-10(5-4-8-16-15)14-17-11-6-2-3-7-12(11)18-14/h2-8H,9H2,1H3,(H,17,18)
InChIKeyDNANXWGYBGVEIX-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.89
Rot. Bonds4

About methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate

methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 645213) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate
PubChem CID645213
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Namemethyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C15H13N3O2S/c1-20-13(19)9-21-15-10(5-4-8-16-15)14-17-11-6-2-3-7-12(11)18-14/h2-8H,9H2,1H3,(H,17,18)
InChIKeyDNANXWGYBGVEIX-UHFFFAOYSA-N
XLogP2.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate (CID 645213) is methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate is COC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is DNANXWGYBGVEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-20-13(19)9-21-15-10(5-4-8-16-15)14-17-11-6-2-3-7-12(11)18-14/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 299.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 645213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).