5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole

C18H12F2N4O2S2 — CID 174704375

IUPAC5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole
SMILESCS(=O)(=O)c1ccc(-c2sc(-c3nn[nH]n3)cc2-c2cccc(F)c2F)cc1
InChIInChI=1S/C18H12F2N4O2S2/c1-28(25,26)11-7-5-10(6-8-11)17-13(12-3-2-4-14(19)16(12)20)9-15(27-17)18-21-23-24-22-18/h2-9H,1H3,(H,21,22,23,24)
InChIKeyMBRJAMNYHCUFSH-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.94
Rot. Bonds4

About 5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole

5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole (PubChem CID 174704375) has the molecular formula C18H12F2N4O2S2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole
PubChem CID174704375
Molecular FormulaC18H12F2N4O2S2
Molecular Weight418.45 g/mol
Exact Mass418.04
IUPAC Name5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole
SMILESCS(=O)(=O)c1ccc(-c2sc(-c3nn[nH]n3)cc2-c2cccc(F)c2F)cc1
InChIInChI=1S/C18H12F2N4O2S2/c1-28(25,26)11-7-5-10(6-8-11)17-13(12-3-2-4-14(19)16(12)20)9-15(27-17)18-21-23-24-22-18/h2-9H,1H3,(H,21,22,23,24)
InChIKeyMBRJAMNYHCUFSH-UHFFFAOYSA-N
XLogP3.94
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole?
The IUPAC name of 5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole (CID 174704375) is 5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole is CS(=O)(=O)c1ccc(-c2sc(-c3nn[nH]n3)cc2-c2cccc(F)c2F)cc1.
What is the InChIKey of 5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole?
The InChIKey is MBRJAMNYHCUFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4O2S2/c1-28(25,26)11-7-5-10(6-8-11)17-13(12-3-2-4-14(19)16(12)20)9-15(27-17)18-21-23-24-22-18/h2-9H,1H3,(H,21,22,23,24).
What are the key properties of 5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole?
5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole has a molecular weight of 418.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)thiophen-2-yl]-2H-tetrazole is sourced from PubChem (CID 174704375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).