(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

C26H20N2O3S2 — CID 19656184

IUPAC(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
SMILESCOc1cc(/C=c2/sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)ccc1O
InChIInChI=1S/C26H20N2O3S2/c1-31-20-13-15(8-11-19(20)29)14-22-25(30)28-24(21-7-4-12-32-21)18-10-9-16-5-2-3-6-17(16)23(18)27-26(28)33-22/h2-8,11-14,24,29H,9-10H2,1H3/b22-14+
InChIKeyOHDXFIKGBMBKAY-HYARGMPZSA-N
MW472.59 g/mol
LogP4.09
Rot. Bonds3

About (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

(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 (PubChem CID 19656184) has the molecular formula C26H20N2O3S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19656184
Molecular FormulaC26H20N2O3S2
Molecular Weight472.59 g/mol
Exact Mass472.09
IUPAC Name(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
SMILESCOc1cc(/C=c2/sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)ccc1O
InChIInChI=1S/C26H20N2O3S2/c1-31-20-13-15(8-11-19(20)29)14-22-25(30)28-24(21-7-4-12-32-21)18-10-9-16-5-2-3-6-17(16)23(18)27-26(28)33-22/h2-8,11-14,24,29H,9-10H2,1H3/b22-14+
InChIKeyOHDXFIKGBMBKAY-HYARGMPZSA-N
XLogP4.09
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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
(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
(11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-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 34396756
(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
(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-[(4-hydroxy-3-methoxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631283
(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
(14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)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 6000119
(11R)-14-(pyridin-4-ylmethylidene)-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 1026683
14-[(4-methylsulfanylphenyl)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 23944686
14-[(4-ethoxyphenyl)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 23774657

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=c2/sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)ccc1O.
What is the InChIKey of (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?
The InChIKey is OHDXFIKGBMBKAY-HYARGMPZSA-N. The full InChI is InChI=1S/C26H20N2O3S2/c1-31-20-13-15(8-11-19(20)29)14-22-25(30)28-24(21-7-4-12-32-21)18-10-9-16-5-2-3-6-17(16)23(18)27-26(28)33-22/h2-8,11-14,24,29H,9-10H2,1H3/b22-14+.
What are the key properties of (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?
(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 has a molecular weight of 472.59 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 19656184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).