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

C29H24N2O3S — CID 3435761

IUPAC14-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1cccc(C=c2sc3n(c2=O)C(c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)c1O
InChIInChI=1S/C29H24N2O3S/c1-17-10-12-19(13-11-17)26-22-15-14-18-6-3-4-8-21(18)25(22)30-29-31(26)28(33)24(35-29)16-20-7-5-9-23(34-2)27(20)32/h3-13,16,26,32H,14-15H2,1-2H3
InChIKeyPLYDCABCRXEJJD-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.34
Rot. Bonds3

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

14-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 3435761) has the molecular formula C29H24N2O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 14-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-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-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID3435761
Molecular FormulaC29H24N2O3S
Molecular Weight480.59 g/mol
Exact Mass480.15
IUPAC Name14-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1cccc(C=c2sc3n(c2=O)C(c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)c1O
InChIInChI=1S/C29H24N2O3S/c1-17-10-12-19(13-11-17)26-22-15-14-18-6-3-4-8-21(18)25(22)30-29-31(26)28(33)24(35-29)16-20-7-5-9-23(34-2)27(20)32/h3-13,16,26,32H,14-15H2,1-2H3
InChIKeyPLYDCABCRXEJJD-UHFFFAOYSA-N
XLogP4.34
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-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-[(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
14-[(2-hydroxyphenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3882266
(11S,14Z)-14-[(5-bromo-2-hydroxy-3-methoxyphenyl)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 124597259
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
(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
11-(3-methoxyphenyl)-14-[(2-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 23935444
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
(11S,14Z)-11-(4-methoxyphenyl)-14-[(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 124539016
(11R,14Z)-11-(4-methylphenyl)-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 2717541
(11S,14Z)-14-[(4-methylphenyl)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 124631004
methyl 2-[2-[[11-(4-fluorophenyl)-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]-6-methoxyphenoxy]acetate
CID 23832516
(11S,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)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 124597437

Frequently Asked Questions

What is the IUPAC name of 14-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-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-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 3435761) is 14-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-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-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-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-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1cccc(C=c2sc3n(c2=O)C(c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)c1O.
What is the InChIKey of 14-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-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 PLYDCABCRXEJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3S/c1-17-10-12-19(13-11-17)26-22-15-14-18-6-3-4-8-21(18)25(22)30-29-31(26)28(33)24(35-29)16-20-7-5-9-23(34-2)27(20)32/h3-13,16,26,32H,14-15H2,1-2H3.
What are the key properties of 14-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
14-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-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 480.59 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-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 3435761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).