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

C28H24N2O6S — CID 71265337

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

1-[2-[2-[3-cyclopropyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265337) has the molecular formula C28H24N2O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-[2-[2-[3-cyclopropyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[3-cyclopropyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265337
• Molecular Formula: C28H24N2O6S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.14
• IUPAC Name: 1-[2-[2-[3-cyclopropyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1C(C)OC(=O)Nc1c(C2CC2)nsc1C#Cc1cc2cc(C3(C(=O)O)CC3)oc2o1
• InChI: InChI=1S/C28H24N2O6S/c1-15-5-3-4-6-20(15)16(2)34-27(33)29-24-21(37-30-23(24)17-7-8-17)10-9-19-13-18-14-22(36-25(18)35-19)28(11-12-28)26(31)32/h3-6,13-14,16-17H,7-8,11-12H2,1-2H3,(H,29,33)(H,31,32)
• InChIKey: CRLORQNFUVRVPT-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	6.49
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-[3-cyclopropyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[3-cyclopropyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid (CID 71265337) is 1-[2-[2-[3-cyclopropyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[2-[2-[3-cyclopropyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is Cc1ccccc1C(C)OC(=O)Nc1c(C2CC2)nsc1C#Cc1cc2cc(C3(C(=O)O)CC3)oc2o1.

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

The InChIKey is CRLORQNFUVRVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6S/c1-15-5-3-4-6-20(15)16(2)34-27(33)29-24-21(37-30-23(24)17-7-8-17)10-9-19-13-18-14-22(36-25(18)35-19)28(11-12-28)26(31)32/h3-6,13-14,16-17H,7-8,11-12H2,1-2H3,(H,29,33)(H,31,32).

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

1-[2-[2-[3-cyclopropyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 516.58 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-cyclopropyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-thiazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).