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

C26H20N2OS3 — CID 23944686

IUPAC14-[(4-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCSc1ccc(C=c2sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1
InChIInChI=1S/C26H20N2OS3/c1-30-18-11-8-16(9-12-18)15-22-25(29)28-24(21-7-4-14-31-21)20-13-10-17-5-2-3-6-19(17)23(20)27-26(28)32-22/h2-9,11-12,14-15,24H,10,13H2,1H3
InChIKeyXMMJJADJTGPUAI-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.10
Rot. Bonds3

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

14-[(4-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 23944686) has the molecular formula C26H20N2OS3 and a molecular weight of 472.66 g/mol. Its IUPAC name is 14-[(4-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-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-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID23944686
Molecular FormulaC26H20N2OS3
Molecular Weight472.66 g/mol
Exact Mass472.07
IUPAC Name14-[(4-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCSc1ccc(C=c2sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1
InChIInChI=1S/C26H20N2OS3/c1-30-18-11-8-16(9-12-18)15-22-25(29)28-24(21-7-4-14-31-21)20-13-10-17-5-2-3-6-19(17)23(20)27-26(28)32-22/h2-9,11-12,14-15,24H,10,13H2,1H3
InChIKeyXMMJJADJTGPUAI-UHFFFAOYSA-N
XLogP5.10
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 14-[(4-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-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)-14-[(4-methylsulfanylphenyl)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 129441793
(11R)-14-(pyridin-4-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 1026683
14-[(4-ethoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23774657
(11R,14E)-14-[(4-prop-2-enoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631014
(14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6000119
(11S,14Z)-14-[(3-iodo-4-methoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124584134
(14E)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 19656184
(11S,14E)-14-(anthracen-9-ylmethylidene)-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 98155780
14-[(4-chloro-3-nitrophenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916739
(14E)-14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 18531358
(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
(11S)-14-[(2,4-dimethoxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129443974

Frequently Asked Questions

What is the IUPAC name of 14-[(4-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-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-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23944686) is 14-[(4-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-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-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-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-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is CSc1ccc(C=c2sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1.
What is the InChIKey of 14-[(4-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-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 XMMJJADJTGPUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2OS3/c1-30-18-11-8-16(9-12-18)15-22-25(29)28-24(21-7-4-14-31-21)20-13-10-17-5-2-3-6-19(17)23(20)27-26(28)32-22/h2-9,11-12,14-15,24H,10,13H2,1H3.
What are the key properties of 14-[(4-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
14-[(4-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-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 472.66 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(4-methylsulfanylphenyl)methylidene]-11-thiophen-2-yl-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 23944686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).