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

C15H11FN4O2S — CID 69138608

IUPAC3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1csc(Cc2cccc(F)c2)c1)c1nn[nH]n1
InChIInChI=1S/C15H11FN4O2S/c16-11-3-1-2-9(4-11)5-12-6-10(8-23-12)13(21)7-14(22)15-17-19-20-18-15/h1-4,6-8,21H,5H2,(H,17,18,19,20)
InChIKeyKWORMCWGAHDNDJ-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.77
Rot. Bonds5

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

3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138608) has the molecular formula C15H11FN4O2S and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69138608
Molecular FormulaC15H11FN4O2S
Molecular Weight330.34 g/mol
Exact Mass330.06
IUPAC Name3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1csc(Cc2cccc(F)c2)c1)c1nn[nH]n1
InChIInChI=1S/C15H11FN4O2S/c16-11-3-1-2-9(4-11)5-12-6-10(8-23-12)13(21)7-14(22)15-17-19-20-18-15/h1-4,6-8,21H,5H2,(H,17,18,19,20)
InChIKeyKWORMCWGAHDNDJ-UHFFFAOYSA-N
XLogP2.77
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.77
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-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138940
3-[2-[(3-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138780
3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138465
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69137859
3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138802
3-(1-benzylpyrazol-4-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139559
(Z)-3-(2-benzyl-5-chloro-1H-indol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 59977455
(Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 69138404
(Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 69140644
3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69141467
1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139495
3-hydroxy-3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69140827

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138608) is 3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1csc(Cc2cccc(F)c2)c1)c1nn[nH]n1.
What is the InChIKey of 3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is KWORMCWGAHDNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2S/c16-11-3-1-2-9(4-11)5-12-6-10(8-23-12)13(21)7-14(22)15-17-19-20-18-15/h1-4,6-8,21H,5H2,(H,17,18,19,20).
What are the key properties of 3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 330.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).