(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

C34H28BrN3O2S — CID 124531140

IUPAC(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
SMILESCOc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cc(C)n(-c6ccc(Br)cc6)c5C)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C34H28BrN3O2S/c1-20-17-24(21(2)37(20)26-14-12-25(35)13-15-26)19-30-33(39)38-32(23-8-6-9-27(18-23)40-3)29-16-11-22-7-4-5-10-28(22)31(29)36-34(38)41-30/h4-10,12-15,17-19,32H,11,16H2,1-3H3/b30-19+/t32-/m0/s1
InChIKeyTYASMWKWTYQRBA-SAGCDJCOSA-N
MW622.59 g/mol
LogP6.50
Rot. Bonds4

About (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

(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 (PubChem CID 124531140) 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-(3-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-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID124531140
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-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cc(C)n(-c6ccc(Br)cc6)c5C)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C34H28BrN3O2S/c1-20-17-24(21(2)37(20)26-14-12-25(35)13-15-26)19-30-33(39)38-32(23-8-6-9-27(18-23)40-3)29-16-11-22-7-4-5-10-28(22)31(29)36-34(38)41-30/h4-10,12-15,17-19,32H,11,16H2,1-3H3/b30-19+/t32-/m0/s1
InChIKeyTYASMWKWTYQRBA-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-(3-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-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
(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
(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
(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-[(5-bromo-2-methoxyphenyl)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 124585174
(11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)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 124585164
(11S,14E)-14-[(3,5-dibromo-2-methoxyphenyl)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 124596732
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-[(5-bromo-2-hydroxy-3-iodophenyl)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 99668344
11-(3-methoxyphenyl)-14-[(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 23935444
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cc(C)n(-c6ccc(Br)cc6)c5C)c(=O)n42)c2ccccc2CC3)c1.
What is the InChIKey of (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?
The InChIKey is TYASMWKWTYQRBA-SAGCDJCOSA-N. The full InChI is InChI=1S/C34H28BrN3O2S/c1-20-17-24(21(2)37(20)26-14-12-25(35)13-15-26)19-30-33(39)38-32(23-8-6-9-27(18-23)40-3)29-16-11-22-7-4-5-10-28(22)31(29)36-34(38)41-30/h4-10,12-15,17-19,32H,11,16H2,1-3H3/b30-19+/t32-/m0/s1.
What are the key properties of (11S,14E)-14-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-(3-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-(3-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-(3-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 124531140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).