3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide

C16H16N4O2S — CID 137159235

IUPAC3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESCCc1c(Cn2cc(C=CC(=O)NO)nn2)sc2ccccc12
InChIInChI=1S/C16H16N4O2S/c1-2-12-13-5-3-4-6-14(13)23-15(12)10-20-9-11(17-19-20)7-8-16(21)18-22/h3-9,22H,2,10H2,1H3,(H,18,21)
InChIKeyZQQDTBUAMMENNF-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.62
Rot. Bonds5

About 3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide

3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide (PubChem CID 137159235) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide
PubChem CID137159235
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide
SMILESCCc1c(Cn2cc(C=CC(=O)NO)nn2)sc2ccccc12
InChIInChI=1S/C16H16N4O2S/c1-2-12-13-5-3-4-6-14(13)23-15(12)10-20-9-11(17-19-20)7-8-16(21)18-22/h3-9,22H,2,10H2,1H3,(H,18,21)
InChIKeyZQQDTBUAMMENNF-UHFFFAOYSA-N
XLogP2.62
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide (CID 137159235) is 3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide is CCc1c(Cn2cc(C=CC(=O)NO)nn2)sc2ccccc12.
What is the InChIKey of 3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
The InChIKey is ZQQDTBUAMMENNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-2-12-13-5-3-4-6-14(13)23-15(12)10-20-9-11(17-19-20)7-8-16(21)18-22/h3-9,22H,2,10H2,1H3,(H,18,21).
What are the key properties of 3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide?
3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide has a molecular weight of 328.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-ethyl-1-benzothiophen-2-yl)methyl]triazol-4-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 137159235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).