methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate

C24H27BrN2O7S — CID 90924614

About methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate

methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate (PubChem CID 90924614) has the molecular formula C24H27BrN2O7S and a molecular weight of 567.46 g/mol. Its IUPAC name is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate
• PubChem CID: 90924614
• Molecular Formula: C24H27BrN2O7S
• Molecular Weight: 567.46 g/mol
• Exact Mass: 566.07
• IUPAC Name: methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate
• SMILES: CCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(OCN3CC=C4ONC(C)C4C3)c2)c1Br
• InChI: InChI=1S/C24H27BrN2O7S/c1-4-31-19(28)12-32-21-20(25)22(35-23(21)24(29)30-3)15-6-5-7-16(10-15)33-13-27-9-8-18-17(11-27)14(2)26-34-18/h5-8,10,14,17,26H,4,9,11-13H2,1-3H3
• InChIKey: WVWGLHZUIGPEPF-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 95.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.46
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate?

The IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate (CID 90924614) is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(OCN3CC=C4ONC(C)C4C3)c2)c1Br.

What is the InChIKey of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate?

The InChIKey is WVWGLHZUIGPEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O7S/c1-4-31-19(28)12-32-21-20(25)22(35-23(21)24(29)30-3)15-6-5-7-16(10-15)33-13-27-9-8-18-17(11-27)14(2)26-34-18/h5-8,10,14,17,26H,4,9,11-13H2,1-3H3.

What are the key properties of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate?

methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate has a molecular weight of 567.46 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(3-methyl-3,3a,4,6-tetrahydro-2H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methoxy]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 90924614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).