(11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one

C22H18N6O2S2 — CID 171393897

IUPAC(11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one
SMILESCCN1C(=S)N(c2ccccc2)C2N=c3s/c(=C4\C(=O)Nc5ccccc54)c(=O)n3NC21
InChIInChI=1S/C22H18N6O2S2/c1-2-26-18-17(27(22(26)31)12-8-4-3-5-9-12)24-21-28(25-18)20(30)16(32-21)15-13-10-6-7-11-14(13)23-19(15)29/h3-11,17-18,25H,2H2,1H3,(H,23,29)/b16-15-
InChIKeyYLHCRBCDAWIZBH-NXVVXOECSA-N
MW462.56 g/mol
LogP1.02
Rot. Bonds2

About (11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one

(11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one (PubChem CID 171393897) has the molecular formula C22H18N6O2S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is (11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one.

Molecular Properties

Compound Name(11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one
PubChem CID171393897
Molecular FormulaC22H18N6O2S2
Molecular Weight462.56 g/mol
Exact Mass462.09
IUPAC Name(11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one
SMILESCCN1C(=S)N(c2ccccc2)C2N=c3s/c(=C4\C(=O)Nc5ccccc54)c(=O)n3NC21
InChIInChI=1S/C22H18N6O2S2/c1-2-26-18-17(27(22(26)31)12-8-4-3-5-9-12)24-21-28(25-18)20(30)16(32-21)15-13-10-6-7-11-14(13)23-19(15)29/h3-11,17-18,25H,2H2,1H3,(H,23,29)/b16-15-
InChIKeyYLHCRBCDAWIZBH-NXVVXOECSA-N
XLogP1.02
TPSA81.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one?
The IUPAC name of (11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one (CID 171393897) is (11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one.
What is the SMILES notation for (11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one?
The canonical SMILES for (11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one is CCN1C(=S)N(c2ccccc2)C2N=c3s/c(=C4\C(=O)Nc5ccccc54)c(=O)n3NC21.
What is the InChIKey of (11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one?
The InChIKey is YLHCRBCDAWIZBH-NXVVXOECSA-N. The full InChI is InChI=1S/C22H18N6O2S2/c1-2-26-18-17(27(22(26)31)12-8-4-3-5-9-12)24-21-28(25-18)20(30)16(32-21)15-13-10-6-7-11-14(13)23-19(15)29/h3-11,17-18,25H,2H2,1H3,(H,23,29)/b16-15-.
What are the key properties of (11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one?
(11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one has a molecular weight of 462.56 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-4-ethyl-11-(2-oxo-1H-indol-3-ylidene)-6-phenyl-5-sulfanylidene-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-en-12-one is sourced from PubChem (CID 171393897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).