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

C16H14N4O3S — CID 69141134

IUPAC3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCOc1ccc(Cc2sccc2CC(=O)C(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C16H14N4O3S/c1-23-12-4-2-10(3-5-12)8-14-11(6-7-24-14)9-13(21)15(22)16-17-19-20-18-16/h2-7H,8-9H2,1H3,(H,17,18,19,20)
InChIKeyRJDUGTMCEWITDU-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.86
Rot. Bonds7

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

3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69141134) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69141134
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCOc1ccc(Cc2sccc2CC(=O)C(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C16H14N4O3S/c1-23-12-4-2-10(3-5-12)8-14-11(6-7-24-14)9-13(21)15(22)16-17-19-20-18-16/h2-7H,8-9H2,1H3,(H,17,18,19,20)
InChIKeyRJDUGTMCEWITDU-UHFFFAOYSA-N
XLogP1.86
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.86
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-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69141134) is 3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is COc1ccc(Cc2sccc2CC(=O)C(=O)c2nn[nH]n2)cc1.
What is the InChIKey of 3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is RJDUGTMCEWITDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-23-12-4-2-10(3-5-12)8-14-11(6-7-24-14)9-13(21)15(22)16-17-19-20-18-16/h2-7H,8-9H2,1H3,(H,17,18,19,20).
What are the key properties of 3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 342.38 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69141134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).