[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C17H22N4O2S — CID 71928794

IUPAC[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCCc1nc(C2CN(C(=O)c3cc4c(s3)CCCC4)CCO2)n[nH]1
InChIInChI=1S/C17H22N4O2S/c1-2-15-18-16(20-19-15)12-10-21(7-8-23-12)17(22)14-9-11-5-3-4-6-13(11)24-14/h9,12H,2-8,10H2,1H3,(H,18,19,20)
InChIKeyXTITTWMEZWARDI-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.52
Rot. Bonds3

About [2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 71928794) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is [2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID71928794
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCCc1nc(C2CN(C(=O)c3cc4c(s3)CCCC4)CCO2)n[nH]1
InChIInChI=1S/C17H22N4O2S/c1-2-15-18-16(20-19-15)12-10-21(7-8-23-12)17(22)14-9-11-5-3-4-6-13(11)24-14/h9,12H,2-8,10H2,1H3,(H,18,19,20)
InChIKeyXTITTWMEZWARDI-UHFFFAOYSA-N
XLogP2.52
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 32015492
[4-(4-Ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 53560497
5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]thiophene-3-carboxamide
CID 71872771
5-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]thiophene-3-carboxamide
CID 71872775
(2,5-dimethylthiophen-3-yl)-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
CID 71928746
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 71928822
1-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-thiophen-2-ylpropan-1-one
CID 72123268
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 72123392
[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 72123479
(2,5-dimethylthiophen-3-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 72123532
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 72123557
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
CID 75535512

Frequently Asked Questions

What is the IUPAC name of [2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 71928794) is [2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CCc1nc(C2CN(C(=O)c3cc4c(s3)CCCC4)CCO2)n[nH]1.
What is the InChIKey of [2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is XTITTWMEZWARDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-15-18-16(20-19-15)12-10-21(7-8-23-12)17(22)14-9-11-5-3-4-6-13(11)24-14/h9,12H,2-8,10H2,1H3,(H,18,19,20).
What are the key properties of [2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 346.46 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 71928794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).