4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one

C19H22N4O3S — CID 167919268

IUPAC4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one
SMILESO=C(CCCc1csc2ccccc12)N1CCOC(c2n[nH]c(CO)n2)C1
InChIInChI=1S/C19H22N4O3S/c24-11-17-20-19(22-21-17)15-10-23(8-9-26-15)18(25)7-3-4-13-12-27-16-6-2-1-5-14(13)16/h1-2,5-6,12,15,24H,3-4,7-11H2,(H,20,21,22)
InChIKeyZFQXMCIYVVNJFE-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.43
Rot. Bonds6

About 4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one

4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one (PubChem CID 167919268) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one
PubChem CID167919268
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one
SMILESO=C(CCCc1csc2ccccc12)N1CCOC(c2n[nH]c(CO)n2)C1
InChIInChI=1S/C19H22N4O3S/c24-11-17-20-19(22-21-17)15-10-23(8-9-26-15)18(25)7-3-4-13-12-27-16-6-2-1-5-14(13)16/h1-2,5-6,12,15,24H,3-4,7-11H2,(H,20,21,22)
InChIKeyZFQXMCIYVVNJFE-UHFFFAOYSA-N
XLogP2.43
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one?
The IUPAC name of 4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one (CID 167919268) is 4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one is O=C(CCCc1csc2ccccc12)N1CCOC(c2n[nH]c(CO)n2)C1.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one?
The InChIKey is ZFQXMCIYVVNJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c24-11-17-20-19(22-21-17)15-10-23(8-9-26-15)18(25)7-3-4-13-12-27-16-6-2-1-5-14(13)16/h1-2,5-6,12,15,24H,3-4,7-11H2,(H,20,21,22).
What are the key properties of 4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one?
4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one has a molecular weight of 386.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-yl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]butan-1-one is sourced from PubChem (CID 167919268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).