2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C23H16N2O2S — CID 53357961

IUPAC2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCc1ccccc1CSc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C23H16N2O2S/c1-13-6-2-3-7-14(13)12-28-23-24-18-11-10-17-19(20(18)25-23)22(27)16-9-5-4-8-15(16)21(17)26/h2-11H,12H2,1H3,(H,24,25)
InChIKeyBWHXKLIPDUGCOV-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.94
Rot. Bonds3

About 2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 53357961) has the molecular formula C23H16N2O2S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID53357961
Molecular FormulaC23H16N2O2S
Molecular Weight384.46 g/mol
Exact Mass384.09
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCc1ccccc1CSc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C23H16N2O2S/c1-13-6-2-3-7-14(13)12-28-23-24-18-11-10-17-19(20(18)25-23)22(27)16-9-5-4-8-15(16)21(17)26/h2-11H,12H2,1H3,(H,24,25)
InChIKeyBWHXKLIPDUGCOV-UHFFFAOYSA-N
XLogP4.94
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 53357961) is 2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is Cc1ccccc1CSc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is BWHXKLIPDUGCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2S/c1-13-6-2-3-7-14(13)12-28-23-24-18-11-10-17-19(20(18)25-23)22(27)16-9-5-4-8-15(16)21(17)26/h2-11H,12H2,1H3,(H,24,25).
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 384.46 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 53357961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).