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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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).