4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide

C17H13N5O2S — CID 135357475

IUPAC4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2nnc(-c3cc4ccccc4s3)n2)cc1
InChIInChI=1S/C17H13N5O2S/c23-17(20-24)12-7-5-11(6-8-12)10-22-19-16(18-21-22)15-9-13-3-1-2-4-14(13)25-15/h1-9,24H,10H2,(H,20,23)
InChIKeyVWTLMTSFZGOVNA-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.72
Rot. Bonds4

About 4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide

4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide (PubChem CID 135357475) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide
PubChem CID135357475
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Name4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2nnc(-c3cc4ccccc4s3)n2)cc1
InChIInChI=1S/C17H13N5O2S/c23-17(20-24)12-7-5-11(6-8-12)10-22-19-16(18-21-22)15-9-13-3-1-2-4-14(13)25-15/h1-9,24H,10H2,(H,20,23)
InChIKeyVWTLMTSFZGOVNA-UHFFFAOYSA-N
XLogP2.72
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide (CID 135357475) is 4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide is O=C(NO)c1ccc(Cn2nnc(-c3cc4ccccc4s3)n2)cc1.
What is the InChIKey of 4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide?
The InChIKey is VWTLMTSFZGOVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c23-17(20-24)12-7-5-11(6-8-12)10-22-19-16(18-21-22)15-9-13-3-1-2-4-14(13)25-15/h1-9,24H,10H2,(H,20,23).
What are the key properties of 4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide?
4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide has a molecular weight of 351.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 135357475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).