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

C30H27N3O2S — CID 23916752

IUPAC14-[[4-(dimethylamino)phenyl]methylidene]-11-(3-methoxyphenyl)-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=c4sc(=Cc5ccc(N(C)C)cc5)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C30H27N3O2S/c1-32(2)22-14-11-19(12-15-22)17-26-29(34)33-28(21-8-6-9-23(18-21)35-3)25-16-13-20-7-4-5-10-24(20)27(25)31-30(33)36-26/h4-12,14-15,17-18,28H,13,16H2,1-3H3
InChIKeyMULMBVXOHZMLBD-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.39
Rot. Bonds4

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

14-[[4-(dimethylamino)phenyl]methylidene]-11-(3-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 23916752) has the molecular formula C30H27N3O2S and a molecular weight of 493.63 g/mol. Its IUPAC name is 14-[[4-(dimethylamino)phenyl]methylidene]-11-(3-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-[[4-(dimethylamino)phenyl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID23916752
Molecular FormulaC30H27N3O2S
Molecular Weight493.63 g/mol
Exact Mass493.18
IUPAC Name14-[[4-(dimethylamino)phenyl]methylidene]-11-(3-methoxyphenyl)-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=c4sc(=Cc5ccc(N(C)C)cc5)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C30H27N3O2S/c1-32(2)22-14-11-19(12-15-22)17-26-29(34)33-28(21-8-6-9-23(18-21)35-3)25-16-13-20-7-4-5-10-24(20)27(25)31-30(33)36-26/h4-12,14-15,17-18,28H,13,16H2,1-3H3
InChIKeyMULMBVXOHZMLBD-UHFFFAOYSA-N
XLogP4.39
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

14-[(3-methoxyphenyl)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 23832509
(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
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,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-bromo-4,5-dimethoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916749
14-[[4-(diethylamino)phenyl]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 23860946
11-(4-chlorophenyl)-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 23803742
(11S,14E)-14-[(3,5-dibromo-2-methoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124596732
(11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124585164
14-(1H-indol-3-ylmethylidene)-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3746149
(11R,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124585174
11-(4-fluorophenyl)-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 23745502

Frequently Asked Questions

What is the IUPAC name of 14-[[4-(dimethylamino)phenyl]methylidene]-11-(3-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-[[4-(dimethylamino)phenyl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23916752) is 14-[[4-(dimethylamino)phenyl]methylidene]-11-(3-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-[[4-(dimethylamino)phenyl]methylidene]-11-(3-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-[[4-(dimethylamino)phenyl]methylidene]-11-(3-methoxyphenyl)-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=c4sc(=Cc5ccc(N(C)C)cc5)c(=O)n42)c2ccccc2CC3)c1.
What is the InChIKey of 14-[[4-(dimethylamino)phenyl]methylidene]-11-(3-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 MULMBVXOHZMLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2S/c1-32(2)22-14-11-19(12-15-22)17-26-29(34)33-28(21-8-6-9-23(18-21)35-3)25-16-13-20-7-4-5-10-24(20)27(25)31-30(33)36-26/h4-12,14-15,17-18,28H,13,16H2,1-3H3.
What are the key properties of 14-[[4-(dimethylamino)phenyl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
14-[[4-(dimethylamino)phenyl]methylidene]-11-(3-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 493.63 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[4-(dimethylamino)phenyl]methylidene]-11-(3-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 23916752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).