3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one

C20H22N4O2S — CID 16505838

IUPAC3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCOCCn1c(SCCCn2c(=O)[nH]c3ccccc32)nc2ccccc21
InChIInChI=1S/C20H22N4O2S/c1-26-13-12-24-18-10-5-3-8-16(18)22-20(24)27-14-6-11-23-17-9-4-2-7-15(17)21-19(23)25/h2-5,7-10H,6,11-14H2,1H3,(H,21,25)
InChIKeyJWULUELJBKPOSV-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.51
Rot. Bonds8

About 3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one

3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one (PubChem CID 16505838) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
PubChem CID16505838
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one
SMILESCOCCn1c(SCCCn2c(=O)[nH]c3ccccc32)nc2ccccc21
InChIInChI=1S/C20H22N4O2S/c1-26-13-12-24-18-10-5-3-8-16(18)22-20(24)27-14-6-11-23-17-9-4-2-7-15(17)21-19(23)25/h2-5,7-10H,6,11-14H2,1H3,(H,21,25)
InChIKeyJWULUELJBKPOSV-UHFFFAOYSA-N
XLogP3.51
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-(2-methoxyethyl)-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 16504946
3-[(2S)-1-methoxypropan-2-yl]-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]quinazolin-4-one
CID 2686041
6-amino-1-(2-methoxyethyl)-5-[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24567591
3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 16541537
7-chloro-2-[3-(2-oxo-3H-benzimidazol-1-yl)propylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16511222
2-[2-(benzenesulfonyl)ethylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 37133115
3-[3-(4-ethoxyphenyl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 26990271
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 112775589
1-(2-methoxyethyl)-2-[2-(2-methylphenoxy)ethylsulfanyl]benzimidazole
CID 22509756
3-[3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 2686063
N-ethyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505804
tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
CID 84602163

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one (CID 16505838) is 3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one is COCCn1c(SCCCn2c(=O)[nH]c3ccccc32)nc2ccccc21.
What is the InChIKey of 3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
The InChIKey is JWULUELJBKPOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-26-13-12-24-18-10-5-3-8-16(18)22-20(24)27-14-6-11-23-17-9-4-2-7-15(17)21-19(23)25/h2-5,7-10H,6,11-14H2,1H3,(H,21,25).
What are the key properties of 3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one?
3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one has a molecular weight of 382.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 16505838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).