ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate

C20H24N2O2S — CID 70335181

IUPACethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c(C#N)c(SC)n1C
InChIInChI=1S/C20H24N2O2S/c1-7-24-19(23)17-16(15(12-21)18(25-6)22(17)5)13-8-10-14(11-9-13)20(2,3)4/h8-11H,7H2,1-6H3
InChIKeyYITNGVLSXQSNIP-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.76
Rot. Bonds4

About ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate

ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate (PubChem CID 70335181) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate
PubChem CID70335181
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Nameethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c(C#N)c(SC)n1C
InChIInChI=1S/C20H24N2O2S/c1-7-24-19(23)17-16(15(12-21)18(25-6)22(17)5)13-8-10-14(11-9-13)20(2,3)4/h8-11H,7H2,1-6H3
InChIKeyYITNGVLSXQSNIP-UHFFFAOYSA-N
XLogP4.76
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-tert-butylphenyl)-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335363
ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate
CID 69019512
ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
CID 70334732
ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate
CID 69020941
ethyl 4-cyano-1,5-dimethyl-3-[4-[4-(methylamino)phenyl]phenyl]pyrrole-2-carboxylate
CID 143040571
ethyl 4-cyano-1,5-dimethyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate
CID 86611445
ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate
CID 143040306
ethyl 3-[4-(3-amino-2-pyridinyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylate
CID 143040378
ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate
CID 142136114
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 70334718
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69021036
ethyl 4-cyano-5-ethyl-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69020085

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate (CID 70335181) is ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c(C#N)c(SC)n1C.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate?
The InChIKey is YITNGVLSXQSNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-7-24-19(23)17-16(15(12-21)18(25-6)22(17)5)13-8-10-14(11-9-13)20(2,3)4/h8-11H,7H2,1-6H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate?
ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate has a molecular weight of 356.49 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate is sourced from PubChem (CID 70335181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).