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

C23H25BrN2O4S — CID 93327671

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

ethyl (3S)-1-[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 93327671) has the molecular formula C23H25BrN2O4S and a molecular weight of 505.43 g/mol. Its IUPAC name is ethyl (3S)-1-[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
• PubChem CID: 93327671
• Molecular Formula: C23H25BrN2O4S
• Molecular Weight: 505.43 g/mol
• Exact Mass: 504.07
• IUPAC Name: ethyl (3S)-1-[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)c2cc3scc(Br)c3n2Cc2ccccc2OC)C1
• InChI: InChI=1S/C23H25BrN2O4S/c1-3-30-23(28)16-8-6-10-25(12-16)22(27)18-11-20-21(17(24)14-31-20)26(18)13-15-7-4-5-9-19(15)29-2/h4-5,7,9,11,14,16H,3,6,8,10,12-13H2,1-2H3/t16-/m0/s1
• InChIKey: BVCYJDGJKIBOKR-INIZCTEOSA-N
• XLogP: 4.94
• TPSA: 60.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (CID 93327671) is ethyl (3S)-1-[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cc3scc(Br)c3n2Cc2ccccc2OC)C1.

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

The InChIKey is BVCYJDGJKIBOKR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25BrN2O4S/c1-3-30-23(28)16-8-6-10-25(12-16)22(27)18-11-20-21(17(24)14-31-20)26(18)13-15-7-4-5-9-19(15)29-2/h4-5,7,9,11,14,16H,3,6,8,10,12-13H2,1-2H3/t16-/m0/s1.

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

ethyl (3S)-1-[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 505.43 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93327671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).