methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate

C19H21N5O3S — CID 95110295

About methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 95110295) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate
• PubChem CID: 95110295
• Molecular Formula: C19H21N5O3S
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.14
• IUPAC Name: methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate
• SMILES: CCn1c([C@@H]2CCN(C(=O)Nc3ccsc3C(=O)OC)C2)nc2cccnc21
• InChI: InChI=1S/C19H21N5O3S/c1-3-24-16(21-14-5-4-8-20-17(14)24)12-6-9-23(11-12)19(26)22-13-7-10-28-15(13)18(25)27-2/h4-5,7-8,10,12H,3,6,9,11H2,1-2H3,(H,22,26)/t12-/m1/s1
• InChIKey: OFCLXWHLLAQMJM-GFCCVEGCSA-N
• XLogP: 3.32
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate (CID 95110295) is methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate is CCn1c([C@@H]2CCN(C(=O)Nc3ccsc3C(=O)OC)C2)nc2cccnc21.

What is the InChIKey of methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate?

The InChIKey is OFCLXWHLLAQMJM-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-3-24-16(21-14-5-4-8-20-17(14)24)12-6-9-23(11-12)19(26)22-13-7-10-28-15(13)18(25)27-2/h4-5,7-8,10,12H,3,6,9,11H2,1-2H3,(H,22,26)/t12-/m1/s1.

What are the key properties of methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate?

methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 399.48 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(3R)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 95110295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).