3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one

C21H25N3O2S — CID 8009798

IUPAC3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCc1cc(C(=O)CSCCCn2c(=O)[nH]c3ccccc32)c(C)n1C1CC1
InChIInChI=1S/C21H25N3O2S/c1-14-12-17(15(2)24(14)16-8-9-16)20(25)13-27-11-5-10-23-19-7-4-3-6-18(19)22-21(23)26/h3-4,6-7,12,16H,5,8-11,13H2,1-2H3,(H,22,26)
InChIKeyYCTNEYORXKROGR-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.09
Rot. Bonds8

About 3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 8009798) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID8009798
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCc1cc(C(=O)CSCCCn2c(=O)[nH]c3ccccc32)c(C)n1C1CC1
InChIInChI=1S/C21H25N3O2S/c1-14-12-17(15(2)24(14)16-8-9-16)20(25)13-27-11-5-10-23-19-7-4-3-6-18(19)22-21(23)26/h3-4,6-7,12,16H,5,8-11,13H2,1-2H3,(H,22,26)
InChIKeyYCTNEYORXKROGR-UHFFFAOYSA-N
XLogP4.09
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.09
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-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one (CID 8009798) is 3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one is Cc1cc(C(=O)CSCCCn2c(=O)[nH]c3ccccc32)c(C)n1C1CC1.
What is the InChIKey of 3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is YCTNEYORXKROGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14-12-17(15(2)24(14)16-8-9-16)20(25)13-27-11-5-10-23-19-7-4-3-6-18(19)22-21(23)26/h3-4,6-7,12,16H,5,8-11,13H2,1-2H3,(H,22,26).
What are the key properties of 3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 383.52 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 8009798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).