(14Z)-11-(2,3-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 6519644

IUPAC(14Z)-11-(2,3-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
SMILESCOc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)c1OC
InChIInChI=1S/C29H24N2O4S/c1-34-23-9-5-8-22(27(23)35-2)26-21-15-12-18-6-3-4-7-20(18)25(21)30-29-31(26)28(33)24(36-29)16-17-10-13-19(32)14-11-17/h3-11,13-14,16,26,32H,12,15H2,1-2H3/b24-16-
InChIKeyFFYYRHGGKYDSAD-JLPGSUDCSA-N
MW496.59 g/mol
LogP4.04
Rot. Bonds4

About (14Z)-11-(2,3-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

(14Z)-11-(2,3-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 6519644) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is (14Z)-11-(2,3-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 Name(14Z)-11-(2,3-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 CID6519644
Molecular FormulaC29H24N2O4S
Molecular Weight496.59 g/mol
Exact Mass496.15
IUPAC Name(14Z)-11-(2,3-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
SMILESCOc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)c1OC
InChIInChI=1S/C29H24N2O4S/c1-34-23-9-5-8-22(27(23)35-2)26-21-15-12-18-6-3-4-7-20(18)25(21)30-29-31(26)28(33)24(36-29)16-17-10-13-19(32)14-11-17/h3-11,13-14,16,26,32H,12,15H2,1-2H3/b24-16-
InChIKeyFFYYRHGGKYDSAD-JLPGSUDCSA-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 (14Z)-11-(2,3-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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Frequently Asked Questions

What is the IUPAC name of (14Z)-11-(2,3-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 (14Z)-11-(2,3-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 6519644) is (14Z)-11-(2,3-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 (14Z)-11-(2,3-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 (14Z)-11-(2,3-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 COc1cccc(C2C3=C(N=c4s/c(=C\c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)c1OC.
What is the InChIKey of (14Z)-11-(2,3-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 FFYYRHGGKYDSAD-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-34-23-9-5-8-22(27(23)35-2)26-21-15-12-18-6-3-4-7-20(18)25(21)30-29-31(26)28(33)24(36-29)16-17-10-13-19(32)14-11-17/h3-11,13-14,16,26,32H,12,15H2,1-2H3/b24-16-.
What are the key properties of (14Z)-11-(2,3-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?
(14Z)-11-(2,3-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 (14Z)-11-(2,3-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 6519644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).