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

C29H23ClN2O3S — CID 23803762

IUPAC11-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)methylidene]-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(c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)c1OC
InChIInChI=1S/C29H23ClN2O3S/c1-34-23-13-7-9-18(27(23)35-2)16-24-28(33)32-26(20-11-5-6-12-22(20)30)21-15-14-17-8-3-4-10-19(17)25(21)31-29(32)36-24/h3-13,16,26H,14-15H2,1-2H3
InChIKeyDGRPWNXULMRTAE-UHFFFAOYSA-N
MW515.03 g/mol
LogP4.99
Rot. Bonds4

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

11-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)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 23803762) has the molecular formula C29H23ClN2O3S and a molecular weight of 515.03 g/mol. Its IUPAC name is 11-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)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-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID23803762
Molecular FormulaC29H23ClN2O3S
Molecular Weight515.03 g/mol
Exact Mass514.11
IUPAC Name11-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)methylidene]-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(c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)c1OC
InChIInChI=1S/C29H23ClN2O3S/c1-34-23-13-7-9-18(27(23)35-2)16-24-28(33)32-26(20-11-5-6-12-22(20)30)21-15-14-17-8-3-4-10-19(17)25(21)31-29(32)36-24/h3-13,16,26H,14-15H2,1-2H3
InChIKeyDGRPWNXULMRTAE-UHFFFAOYSA-N
XLogP4.99
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)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

(14Z)-11-(2-chlorophenyl)-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 6311615
14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23803756
(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-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23944722
(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
(11R,14Z)-14-[(3,5-dibromo-4-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 124596617
(14Z)-11-(2-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 44838454
(14Z)-14-[(4-bromophenyl)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 44838464
(11S,14Z)-14-[(3-iodophenyl)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 124582950
(11R)-14-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-11-(2-chlorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129443142
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
(11R,14E)-14-[(3,5-dibromo-2-ethoxyphenyl)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 124597145

Frequently Asked Questions

What is the IUPAC name of 11-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)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-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23803762) is 11-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)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-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)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-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)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(C=c2sc3n(c2=O)C(c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)c1OC.
What is the InChIKey of 11-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)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 DGRPWNXULMRTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O3S/c1-34-23-13-7-9-18(27(23)35-2)16-24-28(33)32-26(20-11-5-6-12-22(20)30)21-15-14-17-8-3-4-10-19(17)25(21)31-29(32)36-24/h3-13,16,26H,14-15H2,1-2H3.
What are the key properties of 11-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
11-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)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 515.03 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-chlorophenyl)-14-[(2,3-dimethoxyphenyl)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 23803762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).