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

C23H25BrN2O3S — CID 93327703

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

ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 93327703) has the molecular formula C23H25BrN2O3S and a molecular weight of 489.44 g/mol. Its IUPAC name is ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
• PubChem CID: 93327703
• Molecular Formula: C23H25BrN2O3S
• Molecular Weight: 489.44 g/mol
• Exact Mass: 488.08
• IUPAC Name: ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)c2cc3scc(Br)c3n2Cc2cccc(C)c2)C1
• InChI: InChI=1S/C23H25BrN2O3S/c1-3-29-23(28)17-8-5-9-25(13-17)22(27)19-11-20-21(18(24)14-30-20)26(19)12-16-7-4-6-15(2)10-16/h4,6-7,10-11,14,17H,3,5,8-9,12-13H2,1-2H3/t17-/m0/s1
• InChIKey: AJADJHPXKCKIJM-KRWDZBQOSA-N
• XLogP: 5.24
• 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	489.44
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (CID 93327703) is ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cc3scc(Br)c3n2Cc2cccc(C)c2)C1.

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

The InChIKey is AJADJHPXKCKIJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25BrN2O3S/c1-3-29-23(28)17-8-5-9-25(13-17)22(27)19-11-20-21(18(24)14-30-20)26(19)12-16-7-4-6-15(2)10-16/h4,6-7,10-11,14,17H,3,5,8-9,12-13H2,1-2H3/t17-/m0/s1.

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

ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 489.44 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[3-bromo-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93327703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).