2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C21H19N3O2S — CID 58406291

IUPAC2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(SCCN3CCCC3)nc21
InChIInChI=1S/C21H19N3O2S/c25-19-13-5-1-2-6-14(13)20(26)17-15(19)7-8-16-18(17)23-21(22-16)27-12-11-24-9-3-4-10-24/h1-2,5-8H,3-4,9-12H2,(H,22,23)
InChIKeyJYDWQWBELYHBCF-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.53
Rot. Bonds4

About 2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 58406291) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID58406291
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(SCCN3CCCC3)nc21
InChIInChI=1S/C21H19N3O2S/c25-19-13-5-1-2-6-14(13)20(26)17-15(19)7-8-16-18(17)23-21(22-16)27-12-11-24-9-3-4-10-24/h1-2,5-8H,3-4,9-12H2,(H,22,23)
InChIKeyJYDWQWBELYHBCF-UHFFFAOYSA-N
XLogP3.53
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 44603286
2-[(4-methylpiperazin-1-yl)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53372753
2-methyl-1H-anthra[1,2-d]imidazole-6,11-dione
CID 3908369
2-(1H-benzimidazol-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
CID 2368552
2-(6-Benzoyl-1H-benzoimidazol-2-ylsulfanyl)-propionic acid
CID 6498473
2-(3-Dimethylamino-propylsulfanyl)-1H-anthra[1,2-d]imidazole-6,11-dione
CID 53358078
[2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone
CID 71562814
2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 10357247
2-Phenyl-anthra[1,2-d]imidazole-6,11-dione
CID 11674223
2-butyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 44251145
2-heptyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 44251211
2-[4-(dimethylamino)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 44251214

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 58406291) is 2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione is O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(SCCN3CCCC3)nc21.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is JYDWQWBELYHBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c25-19-13-5-1-2-6-14(13)20(26)17-15(19)7-8-16-18(17)23-21(22-16)27-12-11-24-9-3-4-10-24/h1-2,5-8H,3-4,9-12H2,(H,22,23).
What are the key properties of 2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 377.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylethylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 58406291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).