ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate

C17H21NO3S — CID 151363085

IUPACethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC)cc2)c(SC)c1C
InChIInChI=1S/C17H21NO3S/c1-5-21-17(19)15-11-18(16(22-4)12(15)2)10-13-6-8-14(20-3)9-7-13/h6-9,11H,5,10H2,1-4H3
InChIKeyOOWFJVLJEQJRKX-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.75
Rot. Bonds6

About ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate

ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate (PubChem CID 151363085) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate
PubChem CID151363085
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OC)cc2)c(SC)c1C
InChIInChI=1S/C17H21NO3S/c1-5-21-17(19)15-11-18(16(22-4)12(15)2)10-13-6-8-14(20-3)9-7-13/h6-9,11H,5,10H2,1-4H3
InChIKeyOOWFJVLJEQJRKX-UHFFFAOYSA-N
XLogP3.75
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)imidazole-4-carboxylate
CID 162684166
ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140
ethyl 5-(2-hydroxybenzoyl)-1-[(4-methoxyphenyl)methyl]-2-oxopyridine-3-carboxylate
CID 142416598
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 138506113
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 66668814
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
ethyl 2-[[2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 43996459
ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
CID 22125138
ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
CID 135072615
ethyl 1-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 50790358
ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate
CID 46835601

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate (CID 151363085) is ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(OC)cc2)c(SC)c1C.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate?
The InChIKey is OOWFJVLJEQJRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-5-21-17(19)15-11-18(16(22-4)12(15)2)10-13-6-8-14(20-3)9-7-13/h6-9,11H,5,10H2,1-4H3.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate?
ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-5-methylsulfanylpyrrole-3-carboxylate is sourced from PubChem (CID 151363085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).