10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C21H16FN3O2S2 — CID 10836144

IUPAC10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCS(=O)(=O)c1ccc(-c2nn3c4c(cnc3c2-c2ccc(F)cc2)CSC4)cc1
InChIInChI=1S/C21H16FN3O2S2/c1-29(26,27)17-8-4-14(5-9-17)20-19(13-2-6-16(22)7-3-13)21-23-10-15-11-28-12-18(15)25(21)24-20/h2-10H,11-12H2,1H3
InChIKeyMRTSQJDGDULNIJ-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.35
Rot. Bonds3

About 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 10836144) has the molecular formula C21H16FN3O2S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID10836144
Molecular FormulaC21H16FN3O2S2
Molecular Weight425.51 g/mol
Exact Mass425.07
IUPAC Name10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCS(=O)(=O)c1ccc(-c2nn3c4c(cnc3c2-c2ccc(F)cc2)CSC4)cc1
InChIInChI=1S/C21H16FN3O2S2/c1-29(26,27)17-8-4-14(5-9-17)20-19(13-2-6-16(22)7-3-13)21-23-10-15-11-28-12-18(15)25(21)24-20/h2-10H,11-12H2,1H3
InChIKeyMRTSQJDGDULNIJ-UHFFFAOYSA-N
XLogP4.35
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 10836144) is 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is CS(=O)(=O)c1ccc(-c2nn3c4c(cnc3c2-c2ccc(F)cc2)CSC4)cc1.
What is the InChIKey of 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is MRTSQJDGDULNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S2/c1-29(26,27)17-8-4-14(5-9-17)20-19(13-2-6-16(22)7-3-13)21-23-10-15-11-28-12-18(15)25(21)24-20/h2-10H,11-12H2,1H3.
What are the key properties of 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 425.51 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-4-thia-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 10836144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).