6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate

C51H43N7O10S — CID 87581821

About 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate

6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate (PubChem CID 87581821) has the molecular formula C51H43N7O10S and a molecular weight of 946.01 g/mol. Its IUPAC name is 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate.

Molecular Properties

• Compound Name: 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate
• PubChem CID: 87581821
• Molecular Formula: C51H43N7O10S
• Molecular Weight: 946.01 g/mol
• Exact Mass: 945.28
• IUPAC Name: 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate
• SMILES: COC(=O)CCc1ccc(S(C)(=O)=NC(=O)c2cnc(N)c(C#Cc3cccc(NC(=O)c4occc4C)c3)c2)cc1.Cc1ccoc1C(=O)Nc1cccc(C#Cc2cc(C(=O)O)cnc2N)c1
• InChI: InChI=1S/C31H28N4O6S.C20H15N3O4/c1-20-15-16-41-28(20)31(38)34-25-6-4-5-22(17-25)7-11-23-18-24(19-33-29(23)32)30(37)35-42(3,39)26-12-8-21(9-13-26)10-14-27(36)40-2;1-12-7-8-27-17(12)19(24)23-16-4-2-3-13(9-16)5-6-14-10-15(20(25)26)11-22-18(14)21/h4-6,8-9,12-13,15-19H,10,14H2,1-3H3,(H2,32,33)(H,34,38);2-4,7-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)
• InChIKey: YRZLNNMFKKCXSS-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 272.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.01
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate?

The IUPAC name of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate (CID 87581821) is 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate.

What is the SMILES notation for 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate?

The canonical SMILES for 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate is COC(=O)CCc1ccc(S(C)(=O)=NC(=O)c2cnc(N)c(C#Cc3cccc(NC(=O)c4occc4C)c3)c2)cc1.Cc1ccoc1C(=O)Nc1cccc(C#Cc2cc(C(=O)O)cnc2N)c1.

What is the InChIKey of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate?

The InChIKey is YRZLNNMFKKCXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O6S.C20H15N3O4/c1-20-15-16-41-28(20)31(38)34-25-6-4-5-22(17-25)7-11-23-18-24(19-33-29(23)32)30(37)35-42(3,39)26-12-8-21(9-13-26)10-14-27(36)40-2;1-12-7-8-27-17(12)19(24)23-16-4-2-3-13(9-16)5-6-14-10-15(20(25)26)11-22-18(14)21/h4-6,8-9,12-13,15-19H,10,14H2,1-3H3,(H2,32,33)(H,34,38);2-4,7-11H,1H3,(H2,21,22)(H,23,24)(H,25,26).

What are the key properties of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate?

6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate has a molecular weight of 946.01 g/mol, XLogP of 7.54, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxylic acid;methyl 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoate is sourced from PubChem (CID 87581821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).