14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C33H26FN3OS — CID 4318349

IUPAC14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C33H26FN3OS/c1-20-18-24(21(2)36(20)26-15-13-25(34)14-16-26)19-29-32(38)37-31(23-9-4-3-5-10-23)28-17-12-22-8-6-7-11-27(22)30(28)35-33(37)39-29/h3-11,13-16,18-19,31H,12,17H2,1-2H3
InChIKeyWPJGVSXDQGJABQ-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.87
Rot. Bonds3

About 14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 4318349) has the molecular formula C33H26FN3OS and a molecular weight of 531.66 g/mol. Its IUPAC name is 14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID4318349
Molecular FormulaC33H26FN3OS
Molecular Weight531.66 g/mol
Exact Mass531.18
IUPAC Name14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C33H26FN3OS/c1-20-18-24(21(2)36(20)26-15-13-25(34)14-16-26)19-29-32(38)37-31(23-9-4-3-5-10-23)28-17-12-22-8-6-7-11-27(22)30(28)35-33(37)39-29/h3-11,13-16,18-19,31H,12,17H2,1-2H3
InChIKeyWPJGVSXDQGJABQ-UHFFFAOYSA-N
XLogP5.87
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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

Launch Full Analysis

Related Compounds

(11S,14E)-14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531194
(11R,14E)-11-(4-chlorophenyl)-14-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531151
(14E)-11-(4-bromophenyl)-14-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 11839115
(11R)-11-(4-bromophenyl)-14-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129442614
(11S,14E)-14-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124539059
(11S,14E)-14-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531140
(14Z)-11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6177866
(11R,14E)-14-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124538762
(11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597823
11-(2-chlorophenyl)-14-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 4256790
(11R,14Z)-14-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531121
(11R,14E)-11-phenyl-14-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597820

Frequently Asked Questions

What is the IUPAC name of 14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of 14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 4318349) is 14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for 14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for 14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is Cc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C2=C(N=3)c3ccccc3CC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is WPJGVSXDQGJABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN3OS/c1-20-18-24(21(2)36(20)26-15-13-25(34)14-16-26)19-29-32(38)37-31(23-9-4-3-5-10-23)28-17-12-22-8-6-7-11-27(22)30(28)35-33(37)39-29/h3-11,13-16,18-19,31H,12,17H2,1-2H3.
What are the key properties of 14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 531.66 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 4318349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).