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

C27H21BrN2O3S2 — CID 18531358

IUPAC(14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1cc(/C=c2/sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)cc(Br)c1OC
InChIInChI=1S/C27H21BrN2O3S2/c1-32-20-13-15(12-19(28)25(20)33-2)14-22-26(31)30-24(21-8-5-11-34-21)18-10-9-16-6-3-4-7-17(16)23(18)29-27(30)35-22/h3-8,11-14,24H,9-10H2,1-2H3/b22-14+
InChIKeyYQUOKZSVYUIPHB-HYARGMPZSA-N
MW565.51 g/mol
LogP5.16
Rot. Bonds4

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

(14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 18531358) has the molecular formula C27H21BrN2O3S2 and a molecular weight of 565.51 g/mol. Its IUPAC name is (14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-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(14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID18531358
Molecular FormulaC27H21BrN2O3S2
Molecular Weight565.51 g/mol
Exact Mass564.02
IUPAC Name(14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1cc(/C=c2/sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)cc(Br)c1OC
InChIInChI=1S/C27H21BrN2O3S2/c1-32-20-13-15(12-19(28)25(20)33-2)14-22-26(31)30-24(21-8-5-11-34-21)18-10-9-16-6-3-4-7-17(16)23(18)29-27(30)35-22/h3-8,11-14,24H,9-10H2,1-2H3/b22-14+
InChIKeyYQUOKZSVYUIPHB-HYARGMPZSA-N
XLogP5.16
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-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

(14E)-14-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 11840175
(11S,14E)-14-[(3-bromo-4,5-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 124597251
(11R,14E)-14-[(3-bromo-4,5-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 124538993
14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23803756
(14E)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 19656184
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
(11R,14Z)-14-[(3,5-dibromo-4-methoxyphenyl)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 124596617
(11S,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124584134
(11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129444801
(11R,14E)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124581240
(11S)-14-[(2,4-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129443974
11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 5093167

Frequently Asked Questions

What is the IUPAC name of (14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-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 (14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 18531358) is (14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-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 (14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-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 (14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1cc(/C=c2/sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)cc(Br)c1OC.
What is the InChIKey of (14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-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 YQUOKZSVYUIPHB-HYARGMPZSA-N. The full InChI is InChI=1S/C27H21BrN2O3S2/c1-32-20-13-15(12-19(28)25(20)33-2)14-22-26(31)30-24(21-8-5-11-34-21)18-10-9-16-6-3-4-7-17(16)23(18)29-27(30)35-22/h3-8,11-14,24H,9-10H2,1-2H3/b22-14+.
What are the key properties of (14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-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 565.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-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 18531358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).