1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid

C25H20N2O6S — CID 71265328

About 1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid

1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265328) has the molecular formula C25H20N2O6S and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265328
• Molecular Formula: C25H20N2O6S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.10
• IUPAC Name: 1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1COC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C
• InChI: InChI=1S/C25H20N2O6S/c1-14-5-3-4-6-16(14)13-31-24(30)26-21-15(2)34-27-19(21)8-7-18-11-17-12-20(33-22(17)32-18)25(9-10-25)23(28)29/h3-6,11-12H,9-10,13H2,1-2H3,(H,26,30)(H,28,29)
• InChIKey: AQVQGIGWIFGQHE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 71265328) is 1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1COC(=O)Nc1c(C#Cc2cc3cc(C4(C(=O)O)CC4)oc3o2)nsc1C.

What is the InChIKey of 1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?

The InChIKey is AQVQGIGWIFGQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6S/c1-14-5-3-4-6-16(14)13-31-24(30)26-21-15(2)34-27-19(21)8-7-18-11-17-12-20(33-22(17)32-18)25(9-10-25)23(28)29/h3-6,11-12H,9-10,13H2,1-2H3,(H,26,30)(H,28,29).

What are the key properties of 1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?

1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 476.51 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[5-methyl-4-[(2-methylphenyl)methoxycarbonylamino]-1,2-thiazol-3-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).