methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate

C20H17N3O4S — CID 75394046

IUPACmethyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(CN1C(=O)c2ccccc2C1=O)Sc1nc2ccccc2n1C
InChIInChI=1S/C20H17N3O4S/c1-22-15-10-6-5-9-14(15)21-20(22)28-16(19(26)27-2)11-23-17(24)12-7-3-4-8-13(12)18(23)25/h3-10,16H,11H2,1-2H3
InChIKeyQALPBQDYBYWHQJ-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.50
Rot. Bonds5

About methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate

methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate (PubChem CID 75394046) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate
PubChem CID75394046
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Namemethyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(CN1C(=O)c2ccccc2C1=O)Sc1nc2ccccc2n1C
InChIInChI=1S/C20H17N3O4S/c1-22-15-10-6-5-9-14(15)21-20(22)28-16(19(26)27-2)11-23-17(24)12-7-3-4-8-13(12)18(23)25/h3-10,16H,11H2,1-2H3
InChIKeyQALPBQDYBYWHQJ-UHFFFAOYSA-N
XLogP2.50
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate
CID 13457848
2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 7224549
N-[2-(4-methoxyphenyl)ethyl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 51234522
N,N-dimethyl-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 51209021
methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate
CID 55242093
(2R)-2-(4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 40809541
2-(disulfanyl)-1-methylbenzimidazole
CID 123710496
N-(2-ethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 46674723
methyl 3-(1,3-dioxoisoindol-2-yl)-2-(4-iodophenyl)propanoate
CID 167019726
N-(1-methylbenzimidazol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 21226926
dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate
CID 10939541
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate (CID 75394046) is methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate is COC(=O)C(CN1C(=O)c2ccccc2C1=O)Sc1nc2ccccc2n1C.
What is the InChIKey of methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate?
The InChIKey is QALPBQDYBYWHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-22-15-10-6-5-9-14(15)21-20(22)28-16(19(26)27-2)11-23-17(24)12-7-3-4-8-13(12)18(23)25/h3-10,16H,11H2,1-2H3.
What are the key properties of methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate?
methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate has a molecular weight of 395.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dioxoisoindol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanoate is sourced from PubChem (CID 75394046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).