ethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate

C15H19N3O5S2 — CID 2332719

IUPACethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1
InChIInChI=1S/C15H19N3O5S2/c1-2-23-14(19)10-24-15-16-12-4-3-11(9-13(12)17-15)25(20,21)18-5-7-22-8-6-18/h3-4,9H,2,5-8,10H2,1H3,(H,16,17)
InChIKeyWZZBVKZSWZIQDL-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.24
Rot. Bonds6

About ethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate

ethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate (PubChem CID 2332719) has the molecular formula C15H19N3O5S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate
PubChem CID2332719
Molecular FormulaC15H19N3O5S2
Molecular Weight385.47 g/mol
Exact Mass385.08
IUPAC Nameethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1
InChIInChI=1S/C15H19N3O5S2/c1-2-23-14(19)10-24-15-16-12-4-3-11(9-13(12)17-15)25(20,21)18-5-7-22-8-6-18/h3-4,9H,2,5-8,10H2,1H3,(H,16,17)
InChIKeyWZZBVKZSWZIQDL-UHFFFAOYSA-N
XLogP1.24
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate (CID 2332719) is ethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1.
What is the InChIKey of ethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The InChIKey is WZZBVKZSWZIQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S2/c1-2-23-14(19)10-24-15-16-12-4-3-11(9-13(12)17-15)25(20,21)18-5-7-22-8-6-18/h3-4,9H,2,5-8,10H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
ethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate has a molecular weight of 385.47 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 2332719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).