(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

C34H28BrN3O2S — CID 124539059

IUPAC(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
SMILESCOc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc(C)n(-c6ccc(Br)cc6)c5C)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C34H28BrN3O2S/c1-20-18-24(21(2)37(20)26-13-11-25(35)12-14-26)19-30-33(39)38-32(23-8-15-27(40-3)16-9-23)29-17-10-22-6-4-5-7-28(22)31(29)36-34(38)41-30/h4-9,11-16,18-19,32H,10,17H2,1-3H3/b30-19+/t32-/m0/s1
InChIKeyMVKMYVNGBXYZSX-SAGCDJCOSA-N
MW622.59 g/mol
LogP6.50
Rot. Bonds4

About (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

(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 (PubChem CID 124539059) has the molecular formula C34H28BrN3O2S and a molecular weight of 622.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124539059
Molecular FormulaC34H28BrN3O2S
Molecular Weight622.59 g/mol
Exact Mass621.11
IUPAC Name(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
SMILESCOc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc(C)n(-c6ccc(Br)cc6)c5C)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C34H28BrN3O2S/c1-20-18-24(21(2)37(20)26-13-11-25(35)12-14-26)19-30-33(39)38-32(23-8-15-27(40-3)16-9-23)29-17-10-22-6-4-5-7-28(22)31(29)36-34(38)41-30/h4-9,11-16,18-19,32H,10,17H2,1-3H3/b30-19+/t32-/m0/s1
InChIKeyMVKMYVNGBXYZSX-SAGCDJCOSA-N
XLogP6.50
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-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
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
(11S,14Z)-14-[(2-bromo-5-methoxyphenyl)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 124584780
(11S,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597437
(11R,14Z)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597304
14-[(2,5-dimethoxyphenyl)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 23832496
[4-bromo-2-[(E)-[(11S)-11-(4-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate
CID 124539075

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc(C)n(-c6ccc(Br)cc6)c5C)c(=O)n42)c2ccccc2CC3)cc1.
What is the InChIKey of (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?
The InChIKey is MVKMYVNGBXYZSX-SAGCDJCOSA-N. The full InChI is InChI=1S/C34H28BrN3O2S/c1-20-18-24(21(2)37(20)26-13-11-25(35)12-14-26)19-30-33(39)38-32(23-8-15-27(40-3)16-9-23)29-17-10-22-6-4-5-7-28(22)31(29)36-34(38)41-30/h4-9,11-16,18-19,32H,10,17H2,1-3H3/b30-19+/t32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 622.59 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124539059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).