ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate

C21H21NO3S — CID 175986706

IUPACethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2ccc(SC)cc2)c1-c1cccc(OC)c1
InChIInChI=1S/C21H21NO3S/c1-4-25-21(23)18-13-22-20(14-8-10-17(26-3)11-9-14)19(18)15-6-5-7-16(12-15)24-2/h5-13,22H,4H2,1-3H3
InChIKeyPJJHSHMZPKTBNW-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.26
Rot. Bonds6

About ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate

ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 175986706) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID175986706
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Nameethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2ccc(SC)cc2)c1-c1cccc(OC)c1
InChIInChI=1S/C21H21NO3S/c1-4-25-21(23)18-13-22-20(14-8-10-17(26-3)11-9-14)19(18)15-6-5-7-16(12-15)24-2/h5-13,22H,4H2,1-3H3
InChIKeyPJJHSHMZPKTBNW-UHFFFAOYSA-N
XLogP5.26
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986809
3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid
CID 169449752
ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986756
ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986795
ethyl 6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490254
ethyl 2-amino-5-(3-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 23282732
ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 66877516
ethyl 2-(3-methoxyphenyl)pyrimidine-4-carboxylate
CID 113341045
ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047
ethyl 2,4-dihydroxy-6-(3-methoxyphenyl)benzoate
CID 10779697
ethyl 5-(3-methoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986746
ethyl 5-(3-methoxyphenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182741

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate (CID 175986706) is ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(-c2ccc(SC)cc2)c1-c1cccc(OC)c1.
What is the InChIKey of ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is PJJHSHMZPKTBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-4-25-21(23)18-13-22-20(14-8-10-17(26-3)11-9-14)19(18)15-6-5-7-16(12-15)24-2/h5-13,22H,4H2,1-3H3.
What are the key properties of ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate?
ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 175986706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).