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

C16H15N3O2S — CID 1432662

IUPACethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1
InChIInChI=1S/C16H15N3O2S/c1-2-21-15(20)10-22-14-8-7-11(9-17-14)16-18-12-5-3-4-6-13(12)19-16/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyMMFXKZXNFAVXTF-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.28
Rot. Bonds5

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

ethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 1432662) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate
PubChem CID1432662
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Nameethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1
InChIInChI=1S/C16H15N3O2S/c1-2-21-15(20)10-22-14-8-7-11(9-17-14)16-18-12-5-3-4-6-13(12)19-16/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyMMFXKZXNFAVXTF-UHFFFAOYSA-N
XLogP3.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate (CID 1432662) is ethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1.
What is the InChIKey of ethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is MMFXKZXNFAVXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-2-21-15(20)10-22-14-8-7-11(9-17-14)16-18-12-5-3-4-6-13(12)19-16/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of ethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 313.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 1432662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).