methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate

C23H21BrFNO5S — CID 68837710

IUPACmethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NCc3ccccc3F)c2)c1Br
InChIInChI=1S/C23H21BrFNO5S/c1-3-30-18(27)13-31-20-19(24)21(32-22(20)23(28)29-2)14-8-6-9-16(11-14)26-12-15-7-4-5-10-17(15)25/h4-11,26H,3,12-13H2,1-2H3
InChIKeyPKRGXVVYGDHBNU-UHFFFAOYSA-N
MW522.39 g/mol
LogP5.66
Rot. Bonds9

About methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate

methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate (PubChem CID 68837710) has the molecular formula C23H21BrFNO5S and a molecular weight of 522.39 g/mol. Its IUPAC name is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate
PubChem CID68837710
Molecular FormulaC23H21BrFNO5S
Molecular Weight522.39 g/mol
Exact Mass521.03
IUPAC Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NCc3ccccc3F)c2)c1Br
InChIInChI=1S/C23H21BrFNO5S/c1-3-30-18(27)13-31-20-19(24)21(32-22(20)23(28)29-2)14-8-6-9-16(11-14)26-12-15-7-4-5-10-17(15)25/h4-11,26H,3,12-13H2,1-2H3
InChIKeyPKRGXVVYGDHBNU-UHFFFAOYSA-N
XLogP5.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.39
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate (CID 68837710) is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc(-c2cccc(NCc3ccccc3F)c2)c1Br.
What is the InChIKey of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate?
The InChIKey is PKRGXVVYGDHBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFNO5S/c1-3-30-18(27)13-31-20-19(24)21(32-22(20)23(28)29-2)14-8-6-9-16(11-14)26-12-15-7-4-5-10-17(15)25/h4-11,26H,3,12-13H2,1-2H3.
What are the key properties of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate?
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate has a molecular weight of 522.39 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-[3-[(2-fluorophenyl)methylamino]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 68837710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).