2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C24H19FN2O3S — CID 18279132

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C24H19FN2O3S/c1-15-12-20(16(2)27(15)19-9-5-8-18(25)13-19)22(28)14-26-21-10-3-6-17-7-4-11-23(24(17)21)31(26,29)30/h3-13H,14H2,1-2H3
InChIKeyLSUHPPKIPPNIMC-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.78
Rot. Bonds4

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 18279132) has the molecular formula C24H19FN2O3S and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID18279132
Molecular FormulaC24H19FN2O3S
Molecular Weight434.49 g/mol
Exact Mass434.11
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C24H19FN2O3S/c1-15-12-20(16(2)27(15)19-9-5-8-18(25)13-19)22(28)14-26-21-10-3-6-17-7-4-11-23(24(17)21)31(26,29)30/h3-13H,14H2,1-2H3
InChIKeyLSUHPPKIPPNIMC-UHFFFAOYSA-N
XLogP4.78
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 18279132) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(C)n1-c1cccc(F)c1.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is LSUHPPKIPPNIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3S/c1-15-12-20(16(2)27(15)19-9-5-8-18(25)13-19)22(28)14-26-21-10-3-6-17-7-4-11-23(24(17)21)31(26,29)30/h3-13H,14H2,1-2H3.
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 434.49 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 18279132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).