2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone

C20H18ClN5O3S — CID 3836749

IUPAC2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
SMILESO=C(Cc1csc2ccc(Cl)cc12)N1CCOC(COn2nnc3cccnc32)C1
InChIInChI=1S/C20H18ClN5O3S/c21-14-3-4-18-16(9-14)13(12-30-18)8-19(27)25-6-7-28-15(10-25)11-29-26-20-17(23-24-26)2-1-5-22-20/h1-5,9,12,15H,6-8,10-11H2
InChIKeyDFDPKSYRSAMPIF-UHFFFAOYSA-N
MW443.92 g/mol
LogP2.59
Rot. Bonds5

About 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone

2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone (PubChem CID 3836749) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
PubChem CID3836749
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC Name2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
SMILESO=C(Cc1csc2ccc(Cl)cc12)N1CCOC(COn2nnc3cccnc32)C1
InChIInChI=1S/C20H18ClN5O3S/c21-14-3-4-18-16(9-14)13(12-30-18)8-19(27)25-6-7-28-15(10-25)11-29-26-20-17(23-24-26)2-1-5-22-20/h1-5,9,12,15H,6-8,10-11H2
InChIKeyDFDPKSYRSAMPIF-UHFFFAOYSA-N
XLogP2.59
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
CID 5128261
(6-chloro-2H-chromen-3-yl)-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]methanone
CID 3375909
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone
CID 3778258
2H-benzotriazol-5-yl-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]methanone
CID 6413056
4-methyl-7-[2-oxo-2-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethoxy]chromen-2-one
CID 3711655
4-[4-[[4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]morpholin-2-yl]methoxy]-3-methoxyphenyl]butan-2-one
CID 3871460
[4-(1H-pyrazol-5-yl)phenyl]-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]methanone
CID 3561816
methyl 4-methyl-3-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioyl]amino]thiophene-2-carboxylate
CID 3689884
methyl 2-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbonyl]amino]benzoate
CID 3475985
N-(2,3-dihydro-1H-inden-2-yl)-2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbothioamide
CID 3785464
[5-[[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]methyl]furan-2-yl]methyl acetate
CID 74226222
1-methyl-5-pyridin-3-yl-4-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholine-4-carbonyl]pyrrolidin-2-one
CID 3833751

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone (CID 3836749) is 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone is O=C(Cc1csc2ccc(Cl)cc12)N1CCOC(COn2nnc3cccnc32)C1.
What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone?
The InChIKey is DFDPKSYRSAMPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c21-14-3-4-18-16(9-14)13(12-30-18)8-19(27)25-6-7-28-15(10-25)11-29-26-20-17(23-24-26)2-1-5-22-20/h1-5,9,12,15H,6-8,10-11H2.
What are the key properties of 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone?
2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone has a molecular weight of 443.92 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzothiophen-3-yl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 3836749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).