(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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

C29H22Br2N2O2S — CID 124596570

IUPAC(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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
SMILESCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)cc1Br
InChIInChI=1S/C29H22Br2N2O2S/c1-2-35-24-14-7-17(15-23(24)31)16-25-28(34)33-27(19-8-11-20(30)12-9-19)22-13-10-18-5-3-4-6-21(18)26(22)32-29(33)36-25/h3-9,11-12,14-16,27H,2,10,13H2,1H3/b25-16+/t27-/m1/s1
InChIKeyXYFPCGVXTVCYGT-QTTRZTASSA-N
MW622.38 g/mol
LogP6.24
Rot. Bonds4

About (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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

(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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 (PubChem CID 124596570) has the molecular formula C29H22Br2N2O2S and a molecular weight of 622.38 g/mol. Its IUPAC name is (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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.

Molecular Properties

Compound Name(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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
PubChem CID124596570
Molecular FormulaC29H22Br2N2O2S
Molecular Weight622.38 g/mol
Exact Mass619.98
IUPAC Name(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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
SMILESCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)cc1Br
InChIInChI=1S/C29H22Br2N2O2S/c1-2-35-24-14-7-17(15-23(24)31)16-25-28(34)33-27(19-8-11-20(30)12-9-19)22-13-10-18-5-3-4-6-21(18)26(22)32-29(33)36-25/h3-9,11-12,14-16,27H,2,10,13H2,1H3/b25-16+/t27-/m1/s1
InChIKeyXYFPCGVXTVCYGT-QTTRZTASSA-N
XLogP6.24
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.38
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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 with MolForge

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Related Compounds

(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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 124539280
(11R,14E)-14-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]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 124597277
(11R,14Z)-14-[(3-bromo-4-methoxyphenyl)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 124580928
14-[(3-bromo-4-ethoxyphenyl)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 4293447
(11R,14Z)-14-[(3-bromo-4-ethoxyphenyl)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 2069140
(11R,14Z)-11-(4-bromophenyl)-14-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597399
(11S)-14-[(4-ethoxy-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 129443136
(11S,14E)-14-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124530844
(11S,14E)-11-(4-bromophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124538859
(11R)-11-(4-bromophenyl)-14-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129444106
(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
(14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 11839114

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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?
The IUPAC name of (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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 124596570) is (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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.
What is the SMILES notation for (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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?
The canonical SMILES for (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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 is CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)cc1Br.
What is the InChIKey of (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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?
The InChIKey is XYFPCGVXTVCYGT-QTTRZTASSA-N. The full InChI is InChI=1S/C29H22Br2N2O2S/c1-2-35-24-14-7-17(15-23(24)31)16-25-28(34)33-27(19-8-11-20(30)12-9-19)22-13-10-18-5-3-4-6-21(18)26(22)32-29(33)36-25/h3-9,11-12,14-16,27H,2,10,13H2,1H3/b25-16+/t27-/m1/s1.
What are the key properties of (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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?
(11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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 has a molecular weight of 622.38 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14E)-14-[(3-bromo-4-ethoxyphenyl)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 is sourced from PubChem (CID 124596570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).