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

C16H14N4O2S — CID 69138468

IUPAC3-hydroxy-3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCc1ccc(Cc2cscc2C(O)=CC(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C16H14N4O2S/c1-10-2-4-11(5-3-10)6-12-8-23-9-13(12)14(21)7-15(22)16-17-19-20-18-16/h2-5,7-9,21H,6H2,1H3,(H,17,18,19,20)
InChIKeyXMGCNAQSJAISAQ-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.94
Rot. Bonds5

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

3-hydroxy-3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138468) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-hydroxy-3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69138468
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name3-hydroxy-3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCc1ccc(Cc2cscc2C(O)=CC(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C16H14N4O2S/c1-10-2-4-11(5-3-10)6-12-8-23-9-13(12)14(21)7-15(22)16-17-19-20-18-16/h2-5,7-9,21H,6H2,1H3,(H,17,18,19,20)
InChIKeyXMGCNAQSJAISAQ-UHFFFAOYSA-N
XLogP2.94
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[(2-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69137738
3-[2-[(4-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69137844
3-[2-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69137959
3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138608
3-[4-[(4-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138653
3-[5-[(4-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139523
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-[5-[(2-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69142309
4-(2,3-difluoro-4-methylphenyl)-2-[2-oxo-2-(2H-tetrazol-5-yl)ethyl]thiophene-3-carboxylic acid
CID 159256051
3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138060
3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138103

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138468) is 3-hydroxy-3-[4-[(4-methylphenyl)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-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one is Cc1ccc(Cc2cscc2C(O)=CC(=O)c2nn[nH]n2)cc1.
What is the InChIKey of 3-hydroxy-3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is XMGCNAQSJAISAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-10-2-4-11(5-3-10)6-12-8-23-9-13(12)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-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-hydroxy-3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 326.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[4-[(4-methylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).