2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C19H15ClN2O2S — CID 53357965

IUPAC2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(SCCCCCl)nc21
InChIInChI=1S/C19H15ClN2O2S/c20-9-3-4-10-25-19-21-14-8-7-13-15(16(14)22-19)18(24)12-6-2-1-5-11(12)17(13)23/h1-2,5-8H,3-4,9-10H2,(H,21,22)
InChIKeyIJHHXSMKTFVLRW-UHFFFAOYSA-N
MW370.86 g/mol
LogP4.45
Rot. Bonds5

About 2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 53357965) has the molecular formula C19H15ClN2O2S and a molecular weight of 370.86 g/mol. Its IUPAC name is 2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID53357965
Molecular FormulaC19H15ClN2O2S
Molecular Weight370.86 g/mol
Exact Mass370.05
IUPAC Name2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(SCCCCCl)nc21
InChIInChI=1S/C19H15ClN2O2S/c20-9-3-4-10-25-19-21-14-8-7-13-15(16(14)22-19)18(24)12-6-2-1-5-11(12)17(13)23/h1-2,5-8H,3-4,9-10H2,(H,21,22)
InChIKeyIJHHXSMKTFVLRW-UHFFFAOYSA-N
XLogP4.45
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 53357965) is 2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione is O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(SCCCCCl)nc21.
What is the InChIKey of 2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is IJHHXSMKTFVLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2S/c20-9-3-4-10-25-19-21-14-8-7-13-15(16(14)22-19)18(24)12-6-2-1-5-11(12)17(13)23/h1-2,5-8H,3-4,9-10H2,(H,21,22).
What are the key properties of 2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 370.86 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 53357965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).