(11S,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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

C32H27BrN2O4S — CID 124631266

IUPAC(11S,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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
SMILESC=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1OC
InChIInChI=1S/C32H27BrN2O4S/c1-4-15-39-30-25(33)16-19(17-26(30)38-3)18-27-31(36)35-29(21-9-12-22(37-2)13-10-21)24-14-11-20-7-5-6-8-23(20)28(24)34-32(35)40-27/h4-10,12-13,16-18,29H,1,11,14-15H2,2-3H3/b27-18-/t29-/m0/s1
InChIKeyNRRNHQZBUKLRKW-HDFSHUSISA-N
MW615.55 g/mol
LogP5.66
Rot. Bonds7

About (11S,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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 124631266) has the molecular formula C32H27BrN2O4S and a molecular weight of 615.55 g/mol. Its IUPAC name is (11S,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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 CID124631266
Molecular FormulaC32H27BrN2O4S
Molecular Weight615.55 g/mol
Exact Mass614.09
IUPAC Name(11S,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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
SMILESC=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1OC
InChIInChI=1S/C32H27BrN2O4S/c1-4-15-39-30-25(33)16-19(17-26(30)38-3)18-27-31(36)35-29(21-9-12-22(37-2)13-10-21)24-14-11-20-7-5-6-8-23(20)28(24)34-32(35)40-27/h4-10,12-13,16-18,29H,1,11,14-15H2,2-3H3/b27-18-/t29-/m0/s1
InChIKeyNRRNHQZBUKLRKW-HDFSHUSISA-N
XLogP5.66
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.55
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11S,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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

(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
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
(11S,14Z)-14-[(3-bromo-4-hydroxy-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 124539080
(11R,14Z)-14-[(3-bromo-4-hydroxy-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 124539079
(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
(11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)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 124597791
(11R,14E)-14-[(3-bromo-4-ethoxy-5-methoxyphenyl)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 124530849
(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,14Z)-14-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597641
(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
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
14-[(3-bromo-4-methylphenyl)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 23860945

Frequently Asked Questions

What is the IUPAC name of (11S,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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 124631266) is (11S,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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 C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1OC.
What is the InChIKey of (11S,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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 NRRNHQZBUKLRKW-HDFSHUSISA-N. The full InChI is InChI=1S/C32H27BrN2O4S/c1-4-15-39-30-25(33)16-19(17-26(30)38-3)18-27-31(36)35-29(21-9-12-22(37-2)13-10-21)24-14-11-20-7-5-6-8-23(20)28(24)34-32(35)40-27/h4-10,12-13,16-18,29H,1,11,14-15H2,2-3H3/b27-18-/t29-/m0/s1.
What are the key properties of (11S,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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 615.55 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14Z)-14-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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 124631266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).