4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone

C18H19N5O2S — CID 162674443

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCO[C@H](c2ccnc3ncnn23)C1
InChIInChI=1S/C18H19N5O2S/c24-17(16-9-12-3-1-2-4-15(12)26-16)22-7-8-25-14(10-22)13-5-6-19-18-20-11-21-23(13)18/h5-6,9,11,14H,1-4,7-8,10H2/t14-/m0/s1
InChIKeyWPSLCOONQPYISI-AWEZNQCLSA-N
MW369.45 g/mol
LogP2.28
Rot. Bonds2

About 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone

4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone (PubChem CID 162674443) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
PubChem CID162674443
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
SMILESO=C(c1cc2c(s1)CCCC2)N1CCO[C@H](c2ccnc3ncnn23)C1
InChIInChI=1S/C18H19N5O2S/c24-17(16-9-12-3-1-2-4-15(12)26-16)22-7-8-25-14(10-22)13-5-6-19-18-20-11-21-23(13)18/h5-6,9,11,14H,1-4,7-8,10H2/t14-/m0/s1
InChIKeyWPSLCOONQPYISI-AWEZNQCLSA-N
XLogP2.28
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone (CID 162674443) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone is O=C(c1cc2c(s1)CCCC2)N1CCO[C@H](c2ccnc3ncnn23)C1.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The InChIKey is WPSLCOONQPYISI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N5O2S/c24-17(16-9-12-3-1-2-4-15(12)26-16)22-7-8-25-14(10-22)13-5-6-19-18-20-11-21-23(13)18/h5-6,9,11,14H,1-4,7-8,10H2/t14-/m0/s1.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone has a molecular weight of 369.45 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 162674443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).