(11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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

C28H20I2N2O3S — CID 124597176

IUPAC(11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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
SMILESCOc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cc(I)c(O)c(I)c4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C28H20I2N2O3S/c1-35-22-9-5-4-8-18(22)25-19-11-10-16-6-2-3-7-17(16)24(19)31-28-32(25)27(34)23(36-28)14-15-12-20(29)26(33)21(30)13-15/h2-9,12-14,25,33H,10-11H2,1H3/b23-14+/t25-/m0/s1
InChIKeyCOEMFABDSOJBKX-ZDGAQAAHSA-N
MW718.35 g/mol
LogP5.24
Rot. Bonds3

About (11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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

(11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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 (PubChem CID 124597176) has the molecular formula C28H20I2N2O3S and a molecular weight of 718.35 g/mol. Its IUPAC name is (11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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.

Molecular Properties

Compound Name(11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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
PubChem CID124597176
Molecular FormulaC28H20I2N2O3S
Molecular Weight718.35 g/mol
Exact Mass717.93
IUPAC Name(11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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
SMILESCOc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cc(I)c(O)c(I)c4)c(=O)n31)c1ccccc1CC2
InChIInChI=1S/C28H20I2N2O3S/c1-35-22-9-5-4-8-18(22)25-19-11-10-16-6-2-3-7-17(16)24(19)31-28-32(25)27(34)23(36-28)14-15-12-20(29)26(33)21(30)13-15/h2-9,12-14,25,33H,10-11H2,1H3/b23-14+/t25-/m0/s1
InChIKeyCOEMFABDSOJBKX-ZDGAQAAHSA-N
XLogP5.24
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.35
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(14E)-11-(2,5-dimethoxyphenyl)-14-[(4-hydroxy-3,5-diiodophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6116996
(14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3,5-diiodophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6529583
(14E)-14-[(4-hydroxy-3-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 6306994
(11S,14Z)-14-[(3-iodophenyl)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 124582950
(11R,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)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 124597156
(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,14E)-14-[(2-hydroxy-3-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 2277172
(11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-hydroxy-3-iodo-5-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 124597741
(14E)-14-[(2-hydroxyphenyl)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 6032695
(14Z)-11-(2-methoxyphenyl)-14-[(3-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 44838454
(14Z)-14-[(4-bromophenyl)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 44838464
(11R,14Z)-14-[(3-bromo-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 124631073

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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?
The IUPAC name of (11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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 124597176) is (11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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.
What is the SMILES notation for (11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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?
The canonical SMILES for (11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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 is COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cc(I)c(O)c(I)c4)c(=O)n31)c1ccccc1CC2.
What is the InChIKey of (11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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?
The InChIKey is COEMFABDSOJBKX-ZDGAQAAHSA-N. The full InChI is InChI=1S/C28H20I2N2O3S/c1-35-22-9-5-4-8-18(22)25-19-11-10-16-6-2-3-7-17(16)24(19)31-28-32(25)27(34)23(36-28)14-15-12-20(29)26(33)21(30)13-15/h2-9,12-14,25,33H,10-11H2,1H3/b23-14+/t25-/m0/s1.
What are the key properties of (11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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?
(11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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 has a molecular weight of 718.35 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14E)-14-[(4-hydroxy-3,5-diiodophenyl)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 is sourced from PubChem (CID 124597176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).