8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C19H22ClN5O5S — CID 41271434

IUPAC8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H22ClN5O5S/c1-10-7-13(11(2)25(10)12-5-6-31(29,30)9-12)14(26)8-24-15-16(21-18(24)20)22(3)19(28)23(4)17(15)27/h7,12H,5-6,8-9H2,1-4H3/t12-/m0/s1
InChIKeyVGWRXPSKIGQCJT-LBPRGKRZSA-N
MW467.94 g/mol
LogP0.75
Rot. Bonds4

About 8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 41271434) has the molecular formula C19H22ClN5O5S and a molecular weight of 467.94 g/mol. Its IUPAC name is 8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID41271434
Molecular FormulaC19H22ClN5O5S
Molecular Weight467.94 g/mol
Exact Mass467.10
IUPAC Name8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H22ClN5O5S/c1-10-7-13(11(2)25(10)12-5-6-31(29,30)9-12)14(26)8-24-15-16(21-18(24)20)22(3)19(28)23(4)17(15)27/h7,12H,5-6,8-9H2,1-4H3/t12-/m0/s1
InChIKeyVGWRXPSKIGQCJT-LBPRGKRZSA-N
XLogP0.75
TPSA117.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one
CID 40875563
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40942048
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-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone
CID 95260180
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-[4-(2-chlorophenyl)piperazin-1-yl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 26569413
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 18093885
2-(4-chlorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7816192
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-hydroxyethylsulfanyl)ethanone
CID 9373097

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 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) is 8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cc1cc(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c(C)n1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is VGWRXPSKIGQCJT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22ClN5O5S/c1-10-7-13(11(2)25(10)12-5-6-31(29,30)9-12)14(26)8-24-15-16(21-18(24)20)22(3)19(28)23(4)17(15)27/h7,12H,5-6,8-9H2,1-4H3/t12-/m0/s1.
What are the key properties of 8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 467.94 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 41271434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).