5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile

C15H17N3OS — CID 87011599

IUPAC5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
SMILESCCSCCC(=O)C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C15H17N3OS/c1-3-20-9-8-14(19)11(10-16)15-17-12-6-4-5-7-13(12)18(15)2/h4-7,11H,3,8-9H2,1-2H3
InChIKeyGHRVLSJCUNPJEH-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.89
Rot. Bonds6

About 5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile

5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile (PubChem CID 87011599) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile.

Molecular Properties

Compound Name5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
PubChem CID87011599
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
SMILESCCSCCC(=O)C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C15H17N3OS/c1-3-20-9-8-14(19)11(10-16)15-17-12-6-4-5-7-13(12)18(15)2/h4-7,11H,3,8-9H2,1-2H3
InChIKeyGHRVLSJCUNPJEH-UHFFFAOYSA-N
XLogP2.89
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile
CID 78869234
4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile
CID 4600376
N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide
CID 86981761
(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
CID 132969255
(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25390317
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 78894785
2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile
CID 3442669
N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide
CID 78893030
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751102
3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-methylbenzamide
CID 71869463
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78895479

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile?
The IUPAC name of 5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile (CID 87011599) is 5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile.
What is the SMILES notation for 5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile?
The canonical SMILES for 5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile is CCSCCC(=O)C(C#N)c1nc2ccccc2n1C.
What is the InChIKey of 5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile?
The InChIKey is GHRVLSJCUNPJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-3-20-9-8-14(19)11(10-16)15-17-12-6-4-5-7-13(12)18(15)2/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of 5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile?
5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile has a molecular weight of 287.39 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile is sourced from PubChem (CID 87011599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).