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

C24H21N3O4S — CID 67042534

IUPACethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2cc(Oc3cccc(NC(=O)c4sccc4C)c3)ccn2)c1
InChIInChI=1S/C24H21N3O4S/c1-3-30-24(29)16-11-20(26-14-16)21-13-19(7-9-25-21)31-18-6-4-5-17(12-18)27-23(28)22-15(2)8-10-32-22/h4-14,26H,3H2,1-2H3,(H,27,28)
InChIKeyBORBNMISZNQHPJ-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.67
Rot. Bonds7

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

ethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (PubChem CID 67042534) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is ethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
PubChem CID67042534
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Nameethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2cc(Oc3cccc(NC(=O)c4sccc4C)c3)ccn2)c1
InChIInChI=1S/C24H21N3O4S/c1-3-30-24(29)16-11-20(26-14-16)21-13-19(7-9-25-21)31-18-6-4-5-17(12-18)27-23(28)22-15(2)8-10-32-22/h4-14,26H,3H2,1-2H3,(H,27,28)
InChIKeyBORBNMISZNQHPJ-UHFFFAOYSA-N
XLogP5.67
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (CID 67042534) is ethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(-c2cc(Oc3cccc(NC(=O)c4sccc4C)c3)ccn2)c1.
What is the InChIKey of ethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The InChIKey is BORBNMISZNQHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-3-30-24(29)16-11-20(26-14-16)21-13-19(7-9-25-21)31-18-6-4-5-17(12-18)27-23(28)22-15(2)8-10-32-22/h4-14,26H,3H2,1-2H3,(H,27,28).
What are the key properties of ethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
ethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 67042534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).