14-[(3-chloro-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

C29H23ClN2O4S — CID 23803715

IUPAC14-[(3-chloro-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
SMILESCOc1ccc(C2C3=C(N=c4sc(=Cc5cc(Cl)c(O)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C29H23ClN2O4S/c1-35-19-10-7-18(8-11-19)26-21-12-9-17-5-3-4-6-20(17)25(21)31-29-32(26)28(34)24(37-29)15-16-13-22(30)27(33)23(14-16)36-2/h3-8,10-11,13-15,26,33H,9,12H2,1-2H3
InChIKeyHFXWDVYIGIXVCT-UHFFFAOYSA-N
MW531.03 g/mol
LogP4.69
Rot. Bonds4

About 14-[(3-chloro-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

14-[(3-chloro-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 (PubChem CID 23803715) has the molecular formula C29H23ClN2O4S and a molecular weight of 531.03 g/mol. Its IUPAC name is 14-[(3-chloro-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.

Molecular Properties

Compound Name14-[(3-chloro-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
PubChem CID23803715
Molecular FormulaC29H23ClN2O4S
Molecular Weight531.03 g/mol
Exact Mass530.11
IUPAC Name14-[(3-chloro-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
SMILESCOc1ccc(C2C3=C(N=c4sc(=Cc5cc(Cl)c(O)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C29H23ClN2O4S/c1-35-19-10-7-18(8-11-19)26-21-12-9-17-5-3-4-6-20(17)25(21)31-29-32(26)28(34)24(37-29)15-16-13-22(30)27(33)23(14-16)36-2/h3-8,10-11,13-15,26,33H,9,12H2,1-2H3
InChIKeyHFXWDVYIGIXVCT-UHFFFAOYSA-N
XLogP4.69
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
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
(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
(11S,14E)-14-[[4-[(2-chlorophenyl)methoxy]-3-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 124539048
(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
(11S,14Z)-14-[(3-bromo-4-hydroxy-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 124539202
(11R,14Z)-11-(4-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 124582889
14-[(3-ethoxy-4-hydroxyphenyl)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 23832500
14-[(2,5-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 23832496
(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
(11R)-11-phenyl-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 129444801

Frequently Asked Questions

What is the IUPAC name of 14-[(3-chloro-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?
The IUPAC name of 14-[(3-chloro-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 23803715) is 14-[(3-chloro-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.
What is the SMILES notation for 14-[(3-chloro-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?
The canonical SMILES for 14-[(3-chloro-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 is COc1ccc(C2C3=C(N=c4sc(=Cc5cc(Cl)c(O)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1.
What is the InChIKey of 14-[(3-chloro-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?
The InChIKey is HFXWDVYIGIXVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O4S/c1-35-19-10-7-18(8-11-19)26-21-12-9-17-5-3-4-6-20(17)25(21)31-29-32(26)28(34)24(37-29)15-16-13-22(30)27(33)23(14-16)36-2/h3-8,10-11,13-15,26,33H,9,12H2,1-2H3.
What are the key properties of 14-[(3-chloro-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?
14-[(3-chloro-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 has a molecular weight of 531.03 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(3-chloro-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 is sourced from PubChem (CID 23803715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).