1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone

C27H29N3O3S — CID 4967144

IUPAC1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone
SMILESCCCCCSc1nc2ccccc2n1CC(=O)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C27H29N3O3S/c1-4-5-8-13-34-27-28-22-9-6-7-10-23(22)29(27)16-24(31)21-14-18(2)30(19(21)3)20-11-12-25-26(15-20)33-17-32-25/h6-7,9-12,14-15H,4-5,8,13,16-17H2,1-3H3
InChIKeyWLUMFZCBSCSQTB-UHFFFAOYSA-N
MW475.61 g/mol
LogP6.34
Rot. Bonds9

About 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone (PubChem CID 4967144) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone
PubChem CID4967144
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone
SMILESCCCCCSc1nc2ccccc2n1CC(=O)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C27H29N3O3S/c1-4-5-8-13-34-27-28-22-9-6-7-10-23(22)29(27)16-24(31)21-14-18(2)30(19(21)3)20-11-12-25-26(15-20)33-17-32-25/h6-7,9-12,14-15H,4-5,8,13,16-17H2,1-3H3
InChIKeyWLUMFZCBSCSQTB-UHFFFAOYSA-N
XLogP6.34
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 7274868
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 7225042
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 18093839
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 42979488
(5S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 41136655
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ium-1-ylethanone
CID 9274871
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2532225
3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione
CID 2579755
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6409303
1-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443427
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4854138

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone (CID 4967144) is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone is CCCCCSc1nc2ccccc2n1CC(=O)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone?
The InChIKey is WLUMFZCBSCSQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-4-5-8-13-34-27-28-22-9-6-7-10-23(22)29(27)16-24(31)21-14-18(2)30(19(21)3)20-11-12-25-26(15-20)33-17-32-25/h6-7,9-12,14-15H,4-5,8,13,16-17H2,1-3H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone?
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone has a molecular weight of 475.61 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-pentylsulfanylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 4967144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).