3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

C15H11FN4O2S — CID 69138900

IUPAC3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1sccc1Cc1cccc(F)c1)C(=O)c1nn[nH]n1
InChIInChI=1S/C15H11FN4O2S/c16-11-3-1-2-9(7-11)6-10-4-5-23-13(10)8-12(21)14(22)15-17-19-20-18-15/h1-5,7H,6,8H2,(H,17,18,19,20)
InChIKeyWTUCWMKMECCVLK-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.99
Rot. Bonds6

About 3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69138900) has the molecular formula C15H11FN4O2S and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69138900
Molecular FormulaC15H11FN4O2S
Molecular Weight330.34 g/mol
Exact Mass330.06
IUPAC Name3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1sccc1Cc1cccc(F)c1)C(=O)c1nn[nH]n1
InChIInChI=1S/C15H11FN4O2S/c16-11-3-1-2-9(7-11)6-10-4-5-23-13(10)8-12(21)14(22)15-17-19-20-18-15/h1-5,7H,6,8H2,(H,17,18,19,20)
InChIKeyWTUCWMKMECCVLK-UHFFFAOYSA-N
XLogP1.99
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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
1-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138255
3-[4-[(4-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138259
3-[3-(4-fluorophenyl)sulfonylthiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138554
3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138612
3-[4-[(4-fluorophenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138654
3-[2-(4-fluorophenyl)sulfonylthiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138691
1-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138898
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69138900) is 3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1sccc1Cc1cccc(F)c1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is WTUCWMKMECCVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2S/c16-11-3-1-2-9(7-11)6-10-4-5-23-13(10)8-12(21)14(22)15-17-19-20-18-15/h1-5,7H,6,8H2,(H,17,18,19,20).
What are the key properties of 3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 330.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-fluorophenyl)methyl]thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).