ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate

C14H18N2O2S — CID 19889647

IUPACethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate
SMILESCCOC(=O)C(S)CCCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H18N2O2S/c1-2-18-14(17)12(19)8-5-9-13-15-10-6-3-4-7-11(10)16-13/h3-4,6-7,12,19H,2,5,8-9H2,1H3,(H,15,16)
InChIKeyFLFONPKNPDVRPZ-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.75
Rot. Bonds6

About ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate

ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate (PubChem CID 19889647) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate
PubChem CID19889647
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nameethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate
SMILESCCOC(=O)C(S)CCCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H18N2O2S/c1-2-18-14(17)12(19)8-5-9-13-15-10-6-3-4-7-11(10)16-13/h3-4,6-7,12,19H,2,5,8-9H2,1H3,(H,15,16)
InChIKeyFLFONPKNPDVRPZ-UHFFFAOYSA-N
XLogP2.75
TPSA54.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-docosyl-1H-benzimidazole
CID 141189761
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
2-heptadecyl-1H-benzimidazole;sulfuric acid
CID 70491996
[(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium
CID 6923317
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
CID 110461546
4-amino-N-[3-(1H-benzimidazol-2-yl)propyl]pentanamide
CID 120564390
tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate
CID 139070067
ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
CID 43042112
methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate?
The IUPAC name of ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate (CID 19889647) is ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate.
What is the SMILES notation for ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate?
The canonical SMILES for ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate is CCOC(=O)C(S)CCCc1nc2ccccc2[nH]1.
What is the InChIKey of ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate?
The InChIKey is FLFONPKNPDVRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-2-18-14(17)12(19)8-5-9-13-15-10-6-3-4-7-11(10)16-13/h3-4,6-7,12,19H,2,5,8-9H2,1H3,(H,15,16).
What are the key properties of ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate?
ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate has a molecular weight of 278.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate is sourced from PubChem (CID 19889647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).