1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one

C22H27N3O4S — CID 40875563

IUPAC1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one
SMILESCCCn1c(=O)n(CC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c2ccccc21
InChIInChI=1S/C22H27N3O4S/c1-4-10-23-19-7-5-6-8-20(19)24(22(23)27)13-21(26)18-12-15(2)25(16(18)3)17-9-11-30(28,29)14-17/h5-8,12,17H,4,9-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyCAKJAPUESLXZGO-KRWDZBQOSA-N
MW429.54 g/mol
LogP2.87
Rot. Bonds6

About 1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one

1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one (PubChem CID 40875563) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one
PubChem CID40875563
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one
SMILESCCCn1c(=O)n(CC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c2ccccc21
InChIInChI=1S/C22H27N3O4S/c1-4-10-23-19-7-5-6-8-20(19)24(22(23)27)13-21(26)18-12-15(2)25(16(18)3)17-9-11-30(28,29)14-17/h5-8,12,17H,4,9-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyCAKJAPUESLXZGO-KRWDZBQOSA-N
XLogP2.87
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444167
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444169
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 26569413
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-hydroxyethylsulfanyl)ethanone
CID 9373097
8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 41271434
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797675
2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18085169
3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7609770
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 7775591
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26551442
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51193171

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one?
The IUPAC name of 1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one (CID 40875563) is 1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one.
What is the SMILES notation for 1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one?
The canonical SMILES for 1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one is CCCn1c(=O)n(CC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c2ccccc21.
What is the InChIKey of 1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one?
The InChIKey is CAKJAPUESLXZGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-4-10-23-19-7-5-6-8-20(19)24(22(23)27)13-21(26)18-12-15(2)25(16(18)3)17-9-11-30(28,29)14-17/h5-8,12,17H,4,9-11,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one?
1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one has a molecular weight of 429.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one is sourced from PubChem (CID 40875563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).