1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone

C26H27N3O2S — CID 5157936

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3ccccc3n2-c2ccc(OCC)cc2)c1C
InChIInChI=1S/C26H27N3O2S/c1-5-15-28-18(3)16-22(19(28)4)25(30)17-32-26-27-23-9-7-8-10-24(23)29(26)20-11-13-21(14-12-20)31-6-2/h5,7-14,16H,1,6,15,17H2,2-4H3
InChIKeyIZDJBOKUJWIOTJ-UHFFFAOYSA-N
MW445.59 g/mol
LogP6.00
Rot. Bonds9

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone (PubChem CID 5157936) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone
PubChem CID5157936
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nc3ccccc3n2-c2ccc(OCC)cc2)c1C
InChIInChI=1S/C26H27N3O2S/c1-5-15-28-18(3)16-22(19(28)4)25(30)17-32-26-27-23-9-7-8-10-24(23)29(26)20-11-13-21(14-12-20)31-6-2/h5,7-14,16H,1,6,15,17H2,2-4H3
InChIKeyIZDJBOKUJWIOTJ-UHFFFAOYSA-N
XLogP6.00
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 3655188
1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 7224412
3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 2104323
ethyl 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845731
3-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 46689209
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylacetate
CID 27720476
1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4030181
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 3951001
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 5220329
1-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2546628
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2081533
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3920675

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone (CID 5157936) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone is C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3n2-c2ccc(OCC)cc2)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone?
The InChIKey is IZDJBOKUJWIOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-5-15-28-18(3)16-22(19(28)4)25(30)17-32-26-27-23-9-7-8-10-24(23)29(26)20-11-13-21(14-12-20)31-6-2/h5,7-14,16H,1,6,15,17H2,2-4H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone has a molecular weight of 445.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 5157936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).