tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate

C31H35N3O5S — CID 118931276

About tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 118931276) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 118931276
• Molecular Formula: C31H35N3O5S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.23
• IUPAC Name: tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
• SMILES: Cn1c(C(=O)Nc2ccccc2COc2ccc(OC[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc2)cc2sccc21
• InChI: InChI=1S/C31H35N3O5S/c1-31(2,3)39-30(36)34-15-13-21(18-34)19-37-23-9-11-24(12-10-23)38-20-22-7-5-6-8-25(22)32-29(35)27-17-28-26(33(27)4)14-16-40-28/h5-12,14,16-17,21H,13,15,18-20H2,1-4H3,(H,32,35)/t21-/m0/s1
• InChIKey: PHEBZVUILRQTGS-NRFANRHFSA-N
• XLogP: 6.71
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 118931276) is tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate is Cn1c(C(=O)Nc2ccccc2COc2ccc(OC[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc2)cc2sccc21.

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

The InChIKey is PHEBZVUILRQTGS-NRFANRHFSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-31(2,3)39-30(36)34-15-13-21(18-34)19-37-23-9-11-24(12-10-23)38-20-22-7-5-6-8-25(22)32-29(35)27-17-28-26(33(27)4)14-16-40-28/h5-12,14,16-17,21H,13,15,18-20H2,1-4H3,(H,32,35)/t21-/m0/s1.

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

tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 561.70 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118931276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).