methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate

C23H21BrN2O6S — CID 90730742

About methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate

methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate (PubChem CID 90730742) has the molecular formula C23H21BrN2O6S and a molecular weight of 533.40 g/mol. Its IUPAC name is methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
• PubChem CID: 90730742
• Molecular Formula: C23H21BrN2O6S
• Molecular Weight: 533.40 g/mol
• Exact Mass: 532.03
• IUPAC Name: methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
• SMILES: CCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(N(C(C)=O)c3ccncc3)c2)c1Br
• InChI: InChI=1S/C23H21BrN2O6S/c1-4-31-18(28)13-32-20-19(24)21(33-22(20)23(29)30-3)15-6-5-7-17(12-15)26(14(2)27)16-8-10-25-11-9-16/h5-12H,4,13H2,1-3H3
• InChIKey: UMQVPGRXGFCGNG-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 95.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.40
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?

The IUPAC name of methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate (CID 90730742) is methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(N(C(C)=O)c3ccncc3)c2)c1Br.

What is the InChIKey of methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?

The InChIKey is UMQVPGRXGFCGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O6S/c1-4-31-18(28)13-32-20-19(24)21(33-22(20)23(29)30-3)15-6-5-7-17(12-15)26(14(2)27)16-8-10-25-11-9-16/h5-12H,4,13H2,1-3H3.

What are the key properties of methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate?

methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate has a molecular weight of 533.40 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[acetyl(pyridin-4-yl)amino]phenyl]-4-bromo-3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 90730742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).