tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate

C21H24BrN3O2S — CID 67384224

IUPACtert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](c2nc3sc(-c4ccc(Br)cc4)cc3[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H24BrN3O2S/c1-12-9-16(25(11-12)20(26)27-21(2,3)4)18-23-15-10-17(28-19(15)24-18)13-5-7-14(22)8-6-13/h5-8,10,12,16H,9,11H2,1-4H3,(H,23,24)/t12-,16-/m0/s1
InChIKeyOHRBUSVRPGYJFR-LRDDRELGSA-N
MW462.41 g/mol
LogP6.37
Rot. Bonds2

About tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 67384224) has the molecular formula C21H24BrN3O2S and a molecular weight of 462.41 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
PubChem CID67384224
Molecular FormulaC21H24BrN3O2S
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC Nametert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](c2nc3sc(-c4ccc(Br)cc4)cc3[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H24BrN3O2S/c1-12-9-16(25(11-12)20(26)27-21(2,3)4)18-23-15-10-17(28-19(15)24-18)13-5-7-14(22)8-6-13/h5-8,10,12,16H,9,11H2,1-4H3,(H,23,24)/t12-,16-/m0/s1
InChIKeyOHRBUSVRPGYJFR-LRDDRELGSA-N
XLogP6.37
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate (CID 67384224) is tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate is C[C@H]1C[C@@H](c2nc3sc(-c4ccc(Br)cc4)cc3[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is OHRBUSVRPGYJFR-LRDDRELGSA-N. The full InChI is InChI=1S/C21H24BrN3O2S/c1-12-9-16(25(11-12)20(26)27-21(2,3)4)18-23-15-10-17(28-19(15)24-18)13-5-7-14(22)8-6-13/h5-8,10,12,16H,9,11H2,1-4H3,(H,23,24)/t12-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 462.41 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-thieno[2,3-d]imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67384224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).