2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C23H27N3O3S — CID 78838634

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CSC(C)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-15(23-24-17-7-4-5-8-18(17)25-23)30-14-22(27)26-12-6-9-19(26)16-10-11-20(28-2)21(13-16)29-3/h4-5,7-8,10-11,13,15,19H,6,9,12,14H2,1-3H3,(H,24,25)
InChIKeyGYINEIHGVFBHTE-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.74
Rot. Bonds7

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 78838634) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID78838634
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CSC(C)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-15(23-24-17-7-4-5-8-18(17)25-23)30-14-22(27)26-12-6-9-19(26)16-10-11-20(28-2)21(13-16)29-3/h4-5,7-8,10-11,13,15,19H,6,9,12,14H2,1-3H3,(H,24,25)
InChIKeyGYINEIHGVFBHTE-UHFFFAOYSA-N
XLogP4.74
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 78838685
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone
CID 119435358
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120737054
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120737053
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 18147700
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110887571
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 112790575
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026587
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 86971206
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731170

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 78838634) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(C2CCCN2C(=O)CSC(C)c2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is GYINEIHGVFBHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15(23-24-17-7-4-5-8-18(17)25-23)30-14-22(27)26-12-6-9-19(26)16-10-11-20(28-2)21(13-16)29-3/h4-5,7-8,10-11,13,15,19H,6,9,12,14H2,1-3H3,(H,24,25).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 425.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 78838634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).