4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione

C22H14N2O2S2 — CID 122191438

IUPAC4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione
SMILESCCc1ccc(Sc2cc3c(c4nsnc24)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H14N2O2S2/c1-2-12-7-9-13(10-8-12)27-17-11-16-18(20-19(17)23-28-24-20)22(26)15-6-4-3-5-14(15)21(16)25/h3-11H,2H2,1H3
InChIKeyFHXHTFBIUGFXJD-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.18
Rot. Bonds3

About 4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione

4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione (PubChem CID 122191438) has the molecular formula C22H14N2O2S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione.

Molecular Properties

Compound Name4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione
PubChem CID122191438
Molecular FormulaC22H14N2O2S2
Molecular Weight402.50 g/mol
Exact Mass402.05
IUPAC Name4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione
SMILESCCc1ccc(Sc2cc3c(c4nsnc24)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H14N2O2S2/c1-2-12-7-9-13(10-8-12)27-17-11-16-18(20-19(17)23-28-24-20)22(26)15-6-4-3-5-14(15)21(16)25/h3-11H,2H2,1H3
InChIKeyFHXHTFBIUGFXJD-UHFFFAOYSA-N
XLogP5.18
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione?
The IUPAC name of 4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione (CID 122191438) is 4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione.
What is the SMILES notation for 4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione?
The canonical SMILES for 4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione is CCc1ccc(Sc2cc3c(c4nsnc24)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione?
The InChIKey is FHXHTFBIUGFXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2S2/c1-2-12-7-9-13(10-8-12)27-17-11-16-18(20-19(17)23-28-24-20)22(26)15-6-4-3-5-14(15)21(16)25/h3-11H,2H2,1H3.
What are the key properties of 4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione?
4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione has a molecular weight of 402.50 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)sulfanylnaphtho[2,3-g][2,1,3]benzothiadiazole-6,11-dione is sourced from PubChem (CID 122191438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).