3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one

C16H14N4O3S — CID 69138060

IUPAC3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCOc1ccc(Cc2cscc2C(O)=CC(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C16H14N4O3S/c1-23-12-4-2-10(3-5-12)6-11-8-24-9-13(11)14(21)7-15(22)16-17-19-20-18-16/h2-5,7-9,21H,6H2,1H3,(H,17,18,19,20)
InChIKeyQCYRMXWYVMVFNM-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.64
Rot. Bonds6

About 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one

3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138060) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69138060
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCOc1ccc(Cc2cscc2C(O)=CC(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C16H14N4O3S/c1-23-12-4-2-10(3-5-12)6-11-8-24-9-13(11)14(21)7-15(22)16-17-19-20-18-16/h2-5,7-9,21H,6H2,1H3,(H,17,18,19,20)
InChIKeyQCYRMXWYVMVFNM-UHFFFAOYSA-N
XLogP2.64
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138653
3-[4-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139782
3-[4-[(2-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140525
3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138064
3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138103
3-hydroxy-3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138468
3-hydroxy-3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139039
3-[5-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139040
3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139184
3-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139187
3-hydroxy-3-(5-phenylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139446
3-hydroxy-3-[2-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139717

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138060) is 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one is COc1ccc(Cc2cscc2C(O)=CC(=O)c2nn[nH]n2)cc1.
What is the InChIKey of 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is QCYRMXWYVMVFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-23-12-4-2-10(3-5-12)6-11-8-24-9-13(11)14(21)7-15(22)16-17-19-20-18-16/h2-5,7-9,21H,6H2,1H3,(H,17,18,19,20).
What are the key properties of 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 342.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).