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

C15H11FN4O2S — CID 69138255

IUPAC1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1cc(Cc2ccc(F)cc2)cs1
InChIInChI=1S/C15H11FN4O2S/c16-11-3-1-9(2-4-11)5-10-6-14(23-8-10)12(21)7-13(22)15-17-19-20-18-15/h1-4,6-8,22H,5H2,(H,17,18,19,20)
InChIKeyFMSCDFXJLDRPFU-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.77
Rot. Bonds5

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

1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138255) has the molecular formula C15H11FN4O2S and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69138255
Molecular FormulaC15H11FN4O2S
Molecular Weight330.34 g/mol
Exact Mass330.06
IUPAC Name1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1cc(Cc2ccc(F)cc2)cs1
InChIInChI=1S/C15H11FN4O2S/c16-11-3-1-9(2-4-11)5-10-6-14(23-8-10)12(21)7-13(22)15-17-19-20-18-15/h1-4,6-8,22H,5H2,(H,17,18,19,20)
InChIKeyFMSCDFXJLDRPFU-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-[2-[(2-fluorophenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69137740
3-[2-[(4-fluorophenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69137845
3-[2-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69137963
3-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138259
1-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138552
3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138612
1-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138898
3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138900
1-[4-[(2-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139069
1-[3-[(2-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139070
3-[4-[(2-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139071
3-[3-[(2-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139072

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138255) is 1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1nn[nH]n1)c1cc(Cc2ccc(F)cc2)cs1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is FMSCDFXJLDRPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2S/c16-11-3-1-9(2-4-11)5-10-6-14(23-8-10)12(21)7-13(22)15-17-19-20-18-15/h1-4,6-8,22H,5H2,(H,17,18,19,20).
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(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 1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).