ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate

C28H21N3O2S — CID 69020941

IUPACethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccccc3C#N)cc2)c(C#N)c(Sc2ccccc2)n1C
InChIInChI=1S/C28H21N3O2S/c1-3-33-28(32)26-25(24(18-30)27(31(26)2)34-22-10-5-4-6-11-22)20-15-13-19(14-16-20)23-12-8-7-9-21(23)17-29/h4-16H,3H2,1-2H3
InChIKeyWDPUUSVNLCYAQH-UHFFFAOYSA-N
MW463.56 g/mol
LogP6.43
Rot. Bonds6

About ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate

ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate (PubChem CID 69020941) has the molecular formula C28H21N3O2S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate
PubChem CID69020941
Molecular FormulaC28H21N3O2S
Molecular Weight463.56 g/mol
Exact Mass463.14
IUPAC Nameethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ccccc3C#N)cc2)c(C#N)c(Sc2ccccc2)n1C
InChIInChI=1S/C28H21N3O2S/c1-3-33-28(32)26-25(24(18-30)27(31(26)2)34-22-10-5-4-6-11-22)20-15-13-19(14-16-20)23-12-8-7-9-21(23)17-29/h4-16H,3H2,1-2H3
InChIKeyWDPUUSVNLCYAQH-UHFFFAOYSA-N
XLogP6.43
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate (CID 69020941) is ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(-c3ccccc3C#N)cc2)c(C#N)c(Sc2ccccc2)n1C.
What is the InChIKey of ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate?
The InChIKey is WDPUUSVNLCYAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O2S/c1-3-33-28(32)26-25(24(18-30)27(31(26)2)34-22-10-5-4-6-11-22)20-15-13-19(14-16-20)23-12-8-7-9-21(23)17-29/h4-16H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate?
ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate is sourced from PubChem (CID 69020941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).