4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one

C16H21N3O3S — CID 142757012

IUPAC4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one
SMILESCCOc1ccc2nc(SCCN3CCOC(C)C3=O)[nH]c2c1
InChIInChI=1S/C16H21N3O3S/c1-3-21-12-4-5-13-14(10-12)18-16(17-13)23-9-7-19-6-8-22-11(2)15(19)20/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyPSVKQXUYZNEITO-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.30
Rot. Bonds6

About 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one

4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one (PubChem CID 142757012) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one.

Molecular Properties

Compound Name4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one
PubChem CID142757012
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one
SMILESCCOc1ccc2nc(SCCN3CCOC(C)C3=O)[nH]c2c1
InChIInChI=1S/C16H21N3O3S/c1-3-21-12-4-5-13-14(10-12)18-16(17-13)23-9-7-19-6-8-22-11(2)15(19)20/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyPSVKQXUYZNEITO-UHFFFAOYSA-N
XLogP2.30
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one?
The IUPAC name of 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one (CID 142757012) is 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one.
What is the SMILES notation for 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one?
The canonical SMILES for 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one is CCOc1ccc2nc(SCCN3CCOC(C)C3=O)[nH]c2c1.
What is the InChIKey of 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one?
The InChIKey is PSVKQXUYZNEITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-21-12-4-5-13-14(10-12)18-16(17-13)23-9-7-19-6-8-22-11(2)15(19)20/h4-5,10-11H,3,6-9H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one?
4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one has a molecular weight of 335.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one is sourced from PubChem (CID 142757012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).