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

C22H21BrF2N2O3S — CID 93327648

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

ethyl (3R)-1-[3-bromo-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 93327648) has the molecular formula C22H21BrF2N2O3S and a molecular weight of 511.39 g/mol. Its IUPAC name is ethyl (3R)-1-[3-bromo-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[3-bromo-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
• PubChem CID: 93327648
• Molecular Formula: C22H21BrF2N2O3S
• Molecular Weight: 511.39 g/mol
• Exact Mass: 510.04
• IUPAC Name: ethyl (3R)-1-[3-bromo-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3scc(Br)c3n2Cc2ccc(F)cc2F)C1
• InChI: InChI=1S/C22H21BrF2N2O3S/c1-2-30-22(29)14-4-3-7-26(10-14)21(28)18-9-19-20(16(23)12-31-19)27(18)11-13-5-6-15(24)8-17(13)25/h5-6,8-9,12,14H,2-4,7,10-11H2,1H3/t14-/m1/s1
• InChIKey: PTVBVVQUTIBEHF-CQSZACIVSA-N
• XLogP: 5.21
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.39
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (3R)-1-[3-bromo-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (CID 93327648) is ethyl (3R)-1-[3-bromo-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3R)-1-[3-bromo-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3scc(Br)c3n2Cc2ccc(F)cc2F)C1.

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

The InChIKey is PTVBVVQUTIBEHF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21BrF2N2O3S/c1-2-30-22(29)14-4-3-7-26(10-14)21(28)18-9-19-20(16(23)12-31-19)27(18)11-13-5-6-15(24)8-17(13)25/h5-6,8-9,12,14H,2-4,7,10-11H2,1H3/t14-/m1/s1.

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

ethyl (3R)-1-[3-bromo-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 511.39 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[3-bromo-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93327648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).