ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate

C22H23N3O4S2 — CID 69122629

IUPACethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Sc2ccc(NS(=O)(=O)CC)cc2)c2cc(C#N)ccn12
InChIInChI=1S/C22H23N3O4S2/c1-4-29-21(26)13-19-15(3)22(20-12-16(14-23)10-11-25(19)20)30-18-8-6-17(7-9-18)24-31(27,28)5-2/h6-12,24H,4-5,13H2,1-3H3
InChIKeyYLYWJJQAMTXVFO-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.14
Rot. Bonds8

About ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate

ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate (PubChem CID 69122629) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate
PubChem CID69122629
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Nameethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Sc2ccc(NS(=O)(=O)CC)cc2)c2cc(C#N)ccn12
InChIInChI=1S/C22H23N3O4S2/c1-4-29-21(26)13-19-15(3)22(20-12-16(14-23)10-11-25(19)20)30-18-8-6-17(7-9-18)24-31(27,28)5-2/h6-12,24H,4-5,13H2,1-3H3
InChIKeyYLYWJJQAMTXVFO-UHFFFAOYSA-N
XLogP4.14
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-methyl-1-(4-methylsulfonylphenyl)sulfanylindolizin-3-yl]acetate
CID 69122919
ethyl 2-[1-[(4-chlorophenyl)methyl]-7-cyano-2-methylindolizin-3-yl]acetate
CID 69122557
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
ethyl 2-[(5-cyano-2-pyridinyl)sulfamoyl]acetate
CID 55063325
ethyl 2-[6-cyano-2-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]sulfanylindolizin-1-yl]acetate
CID 68588006
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
ethyl 2-[5-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387531
ethyl 3-(4-cyano-2-pyridinyl)propanoate
CID 67528036
ethyl 2-(5-cyano-2-methoxy-3-pyridinyl)acetate
CID 133097500
ethyl 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetate
CID 55017437

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate?
The IUPAC name of ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate (CID 69122629) is ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate is CCOC(=O)Cc1c(C)c(Sc2ccc(NS(=O)(=O)CC)cc2)c2cc(C#N)ccn12.
What is the InChIKey of ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate?
The InChIKey is YLYWJJQAMTXVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-4-29-21(26)13-19-15(3)22(20-12-16(14-23)10-11-25(19)20)30-18-8-6-17(7-9-18)24-31(27,28)5-2/h6-12,24H,4-5,13H2,1-3H3.
What are the key properties of ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate?
ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate has a molecular weight of 457.58 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-cyano-1-[4-(ethylsulfonylamino)phenyl]sulfanyl-2-methylindolizin-3-yl]acetate is sourced from PubChem (CID 69122629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).