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

C26H32N2O3S — CID 93324513

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

ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 93324513) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
• PubChem CID: 93324513
• Molecular Formula: C26H32N2O3S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.21
• IUPAC Name: ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)c2cc3sccc3n2Cc2ccc(C(C)(C)C)cc2)C1
• InChI: InChI=1S/C26H32N2O3S/c1-5-31-25(30)19-7-6-13-27(17-19)24(29)22-15-23-21(12-14-32-23)28(22)16-18-8-10-20(11-9-18)26(2,3)4/h8-12,14-15,19H,5-7,13,16-17H2,1-4H3/t19-/m0/s1
• InChIKey: AKSDTBGDTIQIQQ-IBGZPJMESA-N
• XLogP: 5.46
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate (CID 93324513) is ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cc3sccc3n2Cc2ccc(C(C)(C)C)cc2)C1.

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

The InChIKey is AKSDTBGDTIQIQQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-5-31-25(30)19-7-6-13-27(17-19)24(29)22-15-23-21(12-14-32-23)28(22)16-18-8-10-20(11-9-18)26(2,3)4/h8-12,14-15,19H,5-7,13,16-17H2,1-4H3/t19-/m0/s1.

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

ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 452.62 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[4-[(4-tert-butylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93324513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).