1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone

C15H13FN4OS2 — CID 7648089

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2cccc(F)c2)c(C)s1
InChIInChI=1S/C15H13FN4OS2/c1-9-6-13(10(2)23-9)14(21)8-22-15-17-18-19-20(15)12-5-3-4-11(16)7-12/h3-7H,8H2,1-2H3
InChIKeyTWCVYEFPVWSLFH-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.45
Rot. Bonds5

About 1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone

1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 7648089) has the molecular formula C15H13FN4OS2 and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID7648089
Molecular FormulaC15H13FN4OS2
Molecular Weight348.43 g/mol
Exact Mass348.05
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2cccc(F)c2)c(C)s1
InChIInChI=1S/C15H13FN4OS2/c1-9-6-13(10(2)23-9)14(21)8-22-15-17-18-19-20(15)12-5-3-4-11(16)7-12/h3-7H,8H2,1-2H3
InChIKeyTWCVYEFPVWSLFH-UHFFFAOYSA-N
XLogP3.45
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-Phenyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 692687
2-[(1-mesityl-1H-1,2,3,4-tetraazol-5-yl)thio]-1-(2-thienyl)ethan-1-one
CID 2795784
2-[(1-Phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 877545
1-(4-Fluorophenyl)-4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
CID 4879689
Tetrazole, 1-phenyl-5-(4-fluorobenzoylmethylthio)-
CID 579442
1-(4-Fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2383388
(E)-1-[3-(tetrazol-1-yl)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 8813955
1-(4-fluorophenyl)-4-[(1-phenyl-1H-tetrazol-5-yl)thio]-1-butanone
CID 2230006
1-(5-Bromothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2409867
1-(4-Fluorophenyl)-2-{[1-(4-fluorophenyl)-1,2,3,4-tetrazol-5-YL]sulfanyl}ethanone
CID 709338
1-(4-fluorophenyl)-2-{[1-(4-iodophenyl)-1H-tetrazol-5-yl]sulfanyl}ethanone
CID 1248474
1-(4-Fluorophenyl)-4-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylbutan-1-one
CID 2082389

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone (CID 7648089) is 1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2-c2cccc(F)c2)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is TWCVYEFPVWSLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4OS2/c1-9-6-13(10(2)23-9)14(21)8-22-15-17-18-19-20(15)12-5-3-4-11(16)7-12/h3-7H,8H2,1-2H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 348.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 7648089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).