7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C21H12F2N4O2S — CID 129223258

IUPAC7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESNC(=O)c1sc2nccc3c2c1NC(=O)N3c1cccc(-c2cccc(F)c2F)c1
InChIInChI=1S/C21H12F2N4O2S/c22-13-6-2-5-12(16(13)23)10-3-1-4-11(9-10)27-14-7-8-25-20-15(14)17(26-21(27)29)18(30-20)19(24)28/h1-9H,(H2,24,28)(H,26,29)
InChIKeyPXFMTLPUDZMBKE-UHFFFAOYSA-N
MW422.42 g/mol
LogP5.02
Rot. Bonds3

About 7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129223258) has the molecular formula C21H12F2N4O2S and a molecular weight of 422.42 g/mol. Its IUPAC name is 7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129223258
Molecular FormulaC21H12F2N4O2S
Molecular Weight422.42 g/mol
Exact Mass422.06
IUPAC Name7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESNC(=O)c1sc2nccc3c2c1NC(=O)N3c1cccc(-c2cccc(F)c2F)c1
InChIInChI=1S/C21H12F2N4O2S/c22-13-6-2-5-12(16(13)23)10-3-1-4-11(9-10)27-14-7-8-25-20-15(14)17(26-21(27)29)18(30-20)19(24)28/h1-9H,(H2,24,28)(H,26,29)
InChIKeyPXFMTLPUDZMBKE-UHFFFAOYSA-N
XLogP5.02
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129223258) is 7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cccc(-c2cccc(F)c2F)c1.
What is the InChIKey of 7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is PXFMTLPUDZMBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N4O2S/c22-13-6-2-5-12(16(13)23)10-3-1-4-11(9-10)27-14-7-8-25-20-15(14)17(26-21(27)29)18(30-20)19(24)28/h1-9H,(H2,24,28)(H,26,29).
What are the key properties of 7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 422.42 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129223258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).