tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate

C32H37N3O4S — CID 118931247

About tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate (PubChem CID 118931247) has the molecular formula C32H37N3O4S and a molecular weight of 559.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate
• PubChem CID: 118931247
• Molecular Formula: C32H37N3O4S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.25
• IUPAC Name: tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate
• SMILES: Cn1c(C(=O)Nc2cccc(CCc3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2)cc2sccc21
• InChI: InChI=1S/C32H37N3O4S/c1-32(2,3)39-31(37)35-17-14-26(15-18-35)38-25-12-10-22(11-13-25)8-9-23-6-5-7-24(20-23)33-30(36)28-21-29-27(34(28)4)16-19-40-29/h5-7,10-13,16,19-21,26H,8-9,14-15,17-18H2,1-4H3,(H,33,36)
• InChIKey: UMWXPTFXIGOYGI-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate (CID 118931247) is tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate is Cn1c(C(=O)Nc2cccc(CCc3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3)c2)cc2sccc21.

What is the InChIKey of tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate?

The InChIKey is UMWXPTFXIGOYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4S/c1-32(2,3)39-31(37)35-17-14-26(15-18-35)38-25-12-10-22(11-13-25)8-9-23-6-5-7-24(20-23)33-30(36)28-21-29-27(34(28)4)16-19-40-29/h5-7,10-13,16,19-21,26H,8-9,14-15,17-18H2,1-4H3,(H,33,36).

What are the key properties of tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 559.73 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]ethyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 118931247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).