3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

C17H14N4O3S — CID 69140745

IUPAC3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCC(=O)c1ccc(Cc2sccc2CC(=O)C(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C17H14N4O3S/c1-10(22)12-4-2-11(3-5-12)8-15-13(6-7-25-15)9-14(23)16(24)17-18-20-21-19-17/h2-7H,8-9H2,1H3,(H,18,19,20,21)
InChIKeyFLHBXKPGULFIQZ-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.05
Rot. Bonds7

About 3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69140745) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69140745
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCC(=O)c1ccc(Cc2sccc2CC(=O)C(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C17H14N4O3S/c1-10(22)12-4-2-11(3-5-12)8-15-13(6-7-25-15)9-14(23)16(24)17-18-20-21-19-17/h2-7H,8-9H2,1H3,(H,18,19,20,21)
InChIKeyFLHBXKPGULFIQZ-UHFFFAOYSA-N
XLogP2.05
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69140745) is 3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is CC(=O)c1ccc(Cc2sccc2CC(=O)C(=O)c2nn[nH]n2)cc1.
What is the InChIKey of 3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is FLHBXKPGULFIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-10(22)12-4-2-11(3-5-12)8-15-13(6-7-25-15)9-14(23)16(24)17-18-20-21-19-17/h2-7H,8-9H2,1H3,(H,18,19,20,21).
What are the key properties of 3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 354.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69140745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).