11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C29H24N2O4S — CID 3669279

IUPAC11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-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(=Cc5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)cc1OC
InChIInChI=1S/C29H24N2O4S/c1-34-23-14-10-19(16-24(23)35-2)27-22-13-9-18-5-3-4-6-21(18)26(22)30-29-31(27)28(33)25(36-29)15-17-7-11-20(32)12-8-17/h3-8,10-12,14-16,27,32H,9,13H2,1-2H3
InChIKeyFRHBJFQSWJBTNF-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.04
Rot. Bonds4

About 11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 3669279) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is 11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-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 Name11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID3669279
Molecular FormulaC29H24N2O4S
Molecular Weight496.59 g/mol
Exact Mass496.15
IUPAC Name11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-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(=Cc5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)cc1OC
InChIInChI=1S/C29H24N2O4S/c1-34-23-14-10-19(16-24(23)35-2)27-22-13-9-18-5-3-4-6-21(18)26(22)30-29-31(27)28(33)25(36-29)15-17-7-11-20(32)12-8-17/h3-8,10-12,14-16,27,32H,9,13H2,1-2H3
InChIKeyFRHBJFQSWJBTNF-UHFFFAOYSA-N
XLogP4.04
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-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,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-fluorophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631269
4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid
CID 129441597
(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
11-(3,4-dimethoxyphenyl)-14-[(2-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23944677
[4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-2-methoxyphenyl] acetate
CID 124539221
(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
(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
[4-[(Z)-[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 124597733
14-[(4-hydroxyphenyl)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 3480132
(11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(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 124597684
11-(3,4-dimethoxyphenyl)-14-[(3-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916727
11-(4-chlorophenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3501212

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-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 11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 3669279) is 11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-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 11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-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 11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-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(=Cc5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)cc1OC.
What is the InChIKey of 11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-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 FRHBJFQSWJBTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-34-23-14-10-19(16-24(23)35-2)27-22-13-9-18-5-3-4-6-21(18)26(22)30-29-31(27)28(33)25(36-29)15-17-7-11-20(32)12-8-17/h3-8,10-12,14-16,27,32H,9,13H2,1-2H3.
What are the key properties of 11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-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 496.59 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethoxyphenyl)-14-[(4-hydroxyphenyl)methylidene]-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 3669279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).