ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate

C25H21FN2O3S2 — CID 68859249

IUPACethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Cc2sccc2S(=O)c2ccc(F)cc2)n2cc(C#N)ccc12
InChIInChI=1S/C25H21FN2O3S2/c1-3-31-25(29)12-20-16(2)22(28-15-17(14-27)4-9-21(20)28)13-23-24(10-11-32-23)33(30)19-7-5-18(26)6-8-19/h4-11,15H,3,12-13H2,1-2H3
InChIKeyMQMQNCWECUDVKJ-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.18
Rot. Bonds7

About ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate

ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate (PubChem CID 68859249) has the molecular formula C25H21FN2O3S2 and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate
PubChem CID68859249
Molecular FormulaC25H21FN2O3S2
Molecular Weight480.59 g/mol
Exact Mass480.10
IUPAC Nameethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(Cc2sccc2S(=O)c2ccc(F)cc2)n2cc(C#N)ccc12
InChIInChI=1S/C25H21FN2O3S2/c1-3-31-25(29)12-20-16(2)22(28-15-17(14-27)4-9-21(20)28)13-23-24(10-11-32-23)33(30)19-7-5-18(26)6-8-19/h4-11,15H,3,12-13H2,1-2H3
InChIKeyMQMQNCWECUDVKJ-UHFFFAOYSA-N
XLogP5.18
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate?
The IUPAC name of ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate (CID 68859249) is ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate is CCOC(=O)Cc1c(C)c(Cc2sccc2S(=O)c2ccc(F)cc2)n2cc(C#N)ccc12.
What is the InChIKey of ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate?
The InChIKey is MQMQNCWECUDVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3S2/c1-3-31-25(29)12-20-16(2)22(28-15-17(14-27)4-9-21(20)28)13-23-24(10-11-32-23)33(30)19-7-5-18(26)6-8-19/h4-11,15H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate?
ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate has a molecular weight of 480.59 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate is sourced from PubChem (CID 68859249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).