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

C14H9FN4O4S2 — CID 69139910

IUPAC3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1csc(S(=O)(=O)c2ccc(F)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C14H9FN4O4S2/c15-9-1-3-10(4-2-9)25(22,23)13-5-8(7-24-13)11(20)6-12(21)14-16-18-19-17-14/h1-7,20H,(H,16,17,18,19)
InChIKeyZNVJNSIUGKGVIZ-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.01
Rot. Bonds5

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

3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69139910) has the molecular formula C14H9FN4O4S2 and a molecular weight of 380.38 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69139910
Molecular FormulaC14H9FN4O4S2
Molecular Weight380.38 g/mol
Exact Mass380.00
IUPAC Name3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1csc(S(=O)(=O)c2ccc(F)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C14H9FN4O4S2/c15-9-1-3-10(4-2-9)25(22,23)13-5-8(7-24-13)11(20)6-12(21)14-16-18-19-17-14/h1-7,20H,(H,16,17,18,19)
InChIKeyZNVJNSIUGKGVIZ-UHFFFAOYSA-N
XLogP2.01
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138690
3-[4-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139095
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
3-[2-(4-chlorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138158

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69139910) is 3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1csc(S(=O)(=O)c2ccc(F)cc2)c1)c1nn[nH]n1.
What is the InChIKey of 3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is ZNVJNSIUGKGVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4O4S2/c15-9-1-3-10(4-2-9)25(22,23)13-5-8(7-24-13)11(20)6-12(21)14-16-18-19-17-14/h1-7,20H,(H,16,17,18,19).
What are the key properties of 3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 380.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)sulfonylthiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).