methyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate

C16H15N3O2S — CID 3231088

IUPACmethyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1ccc(-c2nc3ccc(C)cc3[nH]2)cn1
InChIInChI=1S/C16H15N3O2S/c1-10-3-5-12-13(7-10)19-16(18-12)11-4-6-14(17-8-11)22-9-15(20)21-2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyYMOSKVXWTSTKKR-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.20
Rot. Bonds4

About methyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate

methyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 3231088) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate
PubChem CID3231088
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Namemethyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1ccc(-c2nc3ccc(C)cc3[nH]2)cn1
InChIInChI=1S/C16H15N3O2S/c1-10-3-5-12-13(7-10)19-16(18-12)11-4-6-14(17-8-11)22-9-15(20)21-2/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyYMOSKVXWTSTKKR-UHFFFAOYSA-N
XLogP3.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate (CID 3231088) is methyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate is COC(=O)CSc1ccc(-c2nc3ccc(C)cc3[nH]2)cn1.
What is the InChIKey of methyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is YMOSKVXWTSTKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-3-5-12-13(7-10)19-16(18-12)11-4-6-14(17-8-11)22-9-15(20)21-2/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 313.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 3231088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).