ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate

C22H22BrFN2O3S — CID 46040436

About ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 46040436) has the molecular formula C22H22BrFN2O3S and a molecular weight of 493.40 g/mol. Its IUPAC name is ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
• PubChem CID: 46040436
• Molecular Formula: C22H22BrFN2O3S
• Molecular Weight: 493.40 g/mol
• Exact Mass: 492.05
• IUPAC Name: ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)c2cc3scc(Br)c3n2Cc2cccc(F)c2)CC1
• InChI: InChI=1S/C22H22BrFN2O3S/c1-2-29-22(28)15-6-8-25(9-7-15)21(27)18-11-19-20(17(23)13-30-19)26(18)12-14-4-3-5-16(24)10-14/h3-5,10-11,13,15H,2,6-9,12H2,1H3
• InChIKey: HMIHJTHVLZPYIR-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.40
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate (CID 46040436) is ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc3scc(Br)c3n2Cc2cccc(F)c2)CC1.

What is the InChIKey of ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?

The InChIKey is HMIHJTHVLZPYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O3S/c1-2-29-22(28)15-6-8-25(9-7-15)21(27)18-11-19-20(17(23)13-30-19)26(18)12-14-4-3-5-16(24)10-14/h3-5,10-11,13,15H,2,6-9,12H2,1H3.

What are the key properties of ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate?

ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 493.40 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 46040436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).