methyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate

C23H19N3O4S — CID 51001710

IUPACmethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2cc(Oc3cccc(NC(=O)c4sccc4C)c3)ccn2)c1
InChIInChI=1S/C23H19N3O4S/c1-14-7-9-31-21(14)22(27)26-16-4-3-5-17(11-16)30-18-6-8-24-20(12-18)19-10-15(13-25-19)23(28)29-2/h3-13,25H,1-2H3,(H,26,27)
InChIKeySDTGPMXXWXOVJB-UHFFFAOYSA-N
MW433.49 g/mol
LogP5.28
Rot. Bonds6

About methyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate

methyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (PubChem CID 51001710) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is methyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
PubChem CID51001710
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Namemethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2cc(Oc3cccc(NC(=O)c4sccc4C)c3)ccn2)c1
InChIInChI=1S/C23H19N3O4S/c1-14-7-9-31-21(14)22(27)26-16-4-3-5-17(11-16)30-18-6-8-24-20(12-18)19-10-15(13-25-19)23(28)29-2/h3-13,25H,1-2H3,(H,26,27)
InChIKeySDTGPMXXWXOVJB-UHFFFAOYSA-N
XLogP5.28
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (CID 51001710) is methyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(-c2cc(Oc3cccc(NC(=O)c4sccc4C)c3)ccn2)c1.
What is the InChIKey of methyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The InChIKey is SDTGPMXXWXOVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-14-7-9-31-21(14)22(27)26-16-4-3-5-17(11-16)30-18-6-8-24-20(12-18)19-10-15(13-25-19)23(28)29-2/h3-13,25H,1-2H3,(H,26,27).
What are the key properties of methyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
methyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51001710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).