2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone

C20H18Cl2N2O3S — CID 3757755

IUPAC2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone
SMILESO=C(Cc1csc2ccc(Cl)cc12)N1CCOC(COc2ccc(Cl)cn2)C1
InChIInChI=1S/C20H18Cl2N2O3S/c21-14-1-3-18-17(8-14)13(12-28-18)7-20(25)24-5-6-26-16(10-24)11-27-19-4-2-15(22)9-23-19/h1-4,8-9,12,16H,5-7,10-11H2
InChIKeyOPQCTABYKBUTCO-UHFFFAOYSA-N
MW437.35 g/mol
LogP4.45
Rot. Bonds5

About 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone

2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone (PubChem CID 3757755) has the molecular formula C20H18Cl2N2O3S and a molecular weight of 437.35 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone
PubChem CID3757755
Molecular FormulaC20H18Cl2N2O3S
Molecular Weight437.35 g/mol
Exact Mass436.04
IUPAC Name2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone
SMILESO=C(Cc1csc2ccc(Cl)cc12)N1CCOC(COc2ccc(Cl)cn2)C1
InChIInChI=1S/C20H18Cl2N2O3S/c21-14-1-3-18-17(8-14)13(12-28-18)7-20(25)24-5-6-26-16(10-24)11-27-19-4-2-15(22)9-23-19/h1-4,8-9,12,16H,5-7,10-11H2
InChIKeyOPQCTABYKBUTCO-UHFFFAOYSA-N
XLogP4.45
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone?
The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone (CID 3757755) is 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone?
The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone is O=C(Cc1csc2ccc(Cl)cc12)N1CCOC(COc2ccc(Cl)cn2)C1.
What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone?
The InChIKey is OPQCTABYKBUTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S/c21-14-1-3-18-17(8-14)13(12-28-18)7-20(25)24-5-6-26-16(10-24)11-27-19-4-2-15(22)9-23-19/h1-4,8-9,12,16H,5-7,10-11H2.
What are the key properties of 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone?
2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone has a molecular weight of 437.35 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-[(5-chloro-2-pyridinyl)oxymethyl]morpholin-4-yl]ethanone is sourced from PubChem (CID 3757755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).