3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one

C19H23N3O2S — CID 2079383

IUPAC3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCc1cc(C(=O)CSCCCn2c(=O)[nH]c3ccccc32)c(C)n1C
InChIInChI=1S/C19H23N3O2S/c1-13-11-15(14(2)21(13)3)18(23)12-25-10-6-9-22-17-8-5-4-7-16(17)20-19(22)24/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,20,24)
InChIKeyYDQQNESQPSLCCD-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.29
Rot. Bonds7

About 3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 2079383) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID2079383
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCc1cc(C(=O)CSCCCn2c(=O)[nH]c3ccccc32)c(C)n1C
InChIInChI=1S/C19H23N3O2S/c1-13-11-15(14(2)21(13)3)18(23)12-25-10-6-9-22-17-8-5-4-7-16(17)20-19(22)24/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,20,24)
InChIKeyYDQQNESQPSLCCD-UHFFFAOYSA-N
XLogP3.29
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one (CID 2079383) is 3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one is Cc1cc(C(=O)CSCCCn2c(=O)[nH]c3ccccc32)c(C)n1C.
What is the InChIKey of 3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is YDQQNESQPSLCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13-11-15(14(2)21(13)3)18(23)12-25-10-6-9-22-17-8-5-4-7-16(17)20-19(22)24/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,20,24).
What are the key properties of 3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 357.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 2079383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).