(11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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

C35H25BrN2O4S — CID 124597470

IUPAC(11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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
SMILESO=c1/c(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C35H25BrN2O4S/c36-25-11-8-24(9-12-25)33-28-15-10-23-3-1-2-4-27(23)32(28)37-35-38(33)34(39)31(43-35)18-21-5-13-26(14-6-21)40-19-22-7-16-29-30(17-22)42-20-41-29/h1-9,11-14,16-18,33H,10,15,19-20H2/b31-18+/t33-/m0/s1
InChIKeyBYGYNYZHNTXFMC-VNOBABJFSA-N
MW649.57 g/mol
LogP6.39
Rot. Bonds5

About (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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

(11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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 (PubChem CID 124597470) has the molecular formula C35H25BrN2O4S and a molecular weight of 649.57 g/mol. Its IUPAC name is (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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.

Molecular Properties

Compound Name(11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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
PubChem CID124597470
Molecular FormulaC35H25BrN2O4S
Molecular Weight649.57 g/mol
Exact Mass648.07
IUPAC Name(11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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
SMILESO=c1/c(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C35H25BrN2O4S/c36-25-11-8-24(9-12-25)33-28-15-10-23-3-1-2-4-27(23)32(28)37-35-38(33)34(39)31(43-35)18-21-5-13-26(14-6-21)40-19-22-7-16-29-30(17-22)42-20-41-29/h1-9,11-14,16-18,33H,10,15,19-20H2/b31-18+/t33-/m0/s1
InChIKeyBYGYNYZHNTXFMC-VNOBABJFSA-N
XLogP6.39
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.57
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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 with MolForge

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Related Compounds

(11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]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 124539096
(14Z)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]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 22307220
(11S,14Z)-11-(4-bromophenyl)-14-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597490
(11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597329
(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,14E)-11-(4-bromophenyl)-14-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597323
(11R,14Z)-11-(4-bromophenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597354
(11R,14Z)-11-(4-methoxyphenyl)-14-[(4-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 124631049
(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,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597477
(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
(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 (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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?
The IUPAC name of (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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 124597470) is (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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.
What is the SMILES notation for (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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?
The canonical SMILES for (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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 is O=c1/c(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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?
The InChIKey is BYGYNYZHNTXFMC-VNOBABJFSA-N. The full InChI is InChI=1S/C35H25BrN2O4S/c36-25-11-8-24(9-12-25)33-28-15-10-23-3-1-2-4-27(23)32(28)37-35-38(33)34(39)31(43-35)18-21-5-13-26(14-6-21)40-19-22-7-16-29-30(17-22)42-20-41-29/h1-9,11-14,16-18,33H,10,15,19-20H2/b31-18+/t33-/m0/s1.
What are the key properties of (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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?
(11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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 has a molecular weight of 649.57 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14E)-14-[[4-(1,3-benzodioxol-5-ylmethoxy)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 is sourced from PubChem (CID 124597470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).