ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate

C25H28N4O4S2 — CID 68588006

IUPACethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n2cc(C#N)ccc12
InChIInChI=1S/C25H28N4O4S2/c1-4-33-24(30)15-22-18(2)25(29-17-19(16-26)5-10-23(22)29)34-20-6-8-21(9-7-20)35(31,32)28-13-11-27(3)12-14-28/h5-10,17H,4,11-15H2,1-3H3
InChIKeyIRWJVRCXLGLOAQ-UHFFFAOYSA-N
MW512.66 g/mol
LogP3.31
Rot. Bonds7

About ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate

ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate (PubChem CID 68588006) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate
PubChem CID68588006
Molecular FormulaC25H28N4O4S2
Molecular Weight512.66 g/mol
Exact Mass512.16
IUPAC Nameethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n2cc(C#N)ccc12
InChIInChI=1S/C25H28N4O4S2/c1-4-33-24(30)15-22-18(2)25(29-17-19(16-26)5-10-23(22)29)34-20-6-8-21(9-7-20)35(31,32)28-13-11-27(3)12-14-28/h5-10,17H,4,11-15H2,1-3H3
InChIKeyIRWJVRCXLGLOAQ-UHFFFAOYSA-N
XLogP3.31
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[3-(4-ethylsulfonylphenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetate
CID 68693353
ethyl 2-[6-fluoro-2-methyl-3-(4-pyridin-2-ylphenyl)sulfanylindolizin-1-yl]acetate
CID 68588241
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
ethyl 2-[6-cyano-3-[[2-(4-fluorophenoxy)phenyl]methyl]-2-methylindolizin-1-yl]acetate
CID 68858700
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55641603
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 108567475
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate
CID 69122629
4-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethoxy]benzonitrile
CID 18120074
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate?
The IUPAC name of ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate (CID 68588006) is ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate is CCOC(=O)Cc1c(C)c(Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n2cc(C#N)ccc12.
What is the InChIKey of ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate?
The InChIKey is IRWJVRCXLGLOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c1-4-33-24(30)15-22-18(2)25(29-17-19(16-26)5-10-23(22)29)34-20-6-8-21(9-7-20)35(31,32)28-13-11-27(3)12-14-28/h5-10,17H,4,11-15H2,1-3H3.
What are the key properties of ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate?
ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate has a molecular weight of 512.66 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate is sourced from PubChem (CID 68588006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).