(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

C29H22Br2N2O3S — CID 124596732

IUPAC(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
SMILESCOc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Br)c5OC)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C29H22Br2N2O3S/c1-35-20-8-5-7-17(13-20)26-22-11-10-16-6-3-4-9-21(16)25(22)32-29-33(26)28(34)24(37-29)14-18-12-19(30)15-23(31)27(18)36-2/h3-9,12-15,26H,10-11H2,1-2H3/b24-14+/t26-/m0/s1
InChIKeyWHCHTUQUMRUALI-KEQCBNTKSA-N
MW638.38 g/mol
LogP5.86
Rot. Bonds4

About (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

(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 (PubChem CID 124596732) has the molecular formula C29H22Br2N2O3S and a molecular weight of 638.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124596732
Molecular FormulaC29H22Br2N2O3S
Molecular Weight638.38 g/mol
Exact Mass635.97
IUPAC Name(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
SMILESCOc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Br)c5OC)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C29H22Br2N2O3S/c1-35-20-8-5-7-17(13-20)26-22-11-10-16-6-3-4-9-21(16)25(22)32-29-33(26)28(34)24(37-29)14-18-12-19(30)15-23(31)27(18)36-2/h3-9,12-15,26H,10-11H2,1-2H3/b24-14+/t26-/m0/s1
InChIKeyWHCHTUQUMRUALI-KEQCBNTKSA-N
XLogP5.86
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.38
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
14-[(3-bromo-4,5-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 23916749
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
14-(1H-indol-3-ylmethylidene)-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 3746149
(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
(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
(11R,14E)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)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 124597613
14-[(3-methoxyphenyl)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 23832509
14-[(2-hydroxy-3,5-diiodophenyl)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 3529186

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Br)c5OC)c(=O)n42)c2ccccc2CC3)c1.
What is the InChIKey of (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?
The InChIKey is WHCHTUQUMRUALI-KEQCBNTKSA-N. The full InChI is InChI=1S/C29H22Br2N2O3S/c1-35-20-8-5-7-17(13-20)26-22-11-10-16-6-3-4-9-21(16)25(22)32-29-33(26)28(34)24(37-29)14-18-12-19(30)15-23(31)27(18)36-2/h3-9,12-15,26H,10-11H2,1-2H3/b24-14+/t26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 638.38 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124596732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).