diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium

C20H24N3O3S+ — CID 7381807

About diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium

diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium (PubChem CID 7381807) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium.

Molecular Properties

• Compound Name: diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium
• PubChem CID: 7381807
• Molecular Formula: C20H24N3O3S+
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.15
• IUPAC Name: diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium
• SMILES: CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccncc1
• InChI: InChI=1S/C20H23N3O3S/c1-3-22(4-2)11-12-23-17(14-7-9-21-10-8-14)16(19(25)20(23)26)18(24)15-6-5-13-27-15/h5-10,13,17,25H,3-4,11-12H2,1-2H3/p+1/t17-/m1/s1
• InChIKey: JMRBXDAQDBFHOH-QGZVFWFLSA-O
• XLogP: 1.65
• TPSA: 74.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium?

The IUPAC name of diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium (CID 7381807) is diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium.

What is the SMILES notation for diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium?

The canonical SMILES for diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium is CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccncc1.

What is the InChIKey of diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium?

The InChIKey is JMRBXDAQDBFHOH-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H23N3O3S/c1-3-22(4-2)11-12-23-17(14-7-9-21-10-8-14)16(19(25)20(23)26)18(24)15-6-5-13-27-15/h5-10,13,17,25H,3-4,11-12H2,1-2H3/p+1/t17-/m1/s1.

What are the key properties of diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium?

diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium has a molecular weight of 386.50 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl]azanium is sourced from PubChem (CID 7381807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).