ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate

C21H18N2O5S2 — CID 55512868

About ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 55512868) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 55512868
• Molecular Formula: C21H18N2O5S2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.07
• IUPAC Name: ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccco2)csc1NC(=O)Cc1nc(-c2cccs2)oc1C
• InChI: InChI=1S/C21H18N2O5S2/c1-3-26-21(25)18-13(15-6-4-8-27-15)11-30-20(18)23-17(24)10-14-12(2)28-19(22-14)16-7-5-9-29-16/h4-9,11H,3,10H2,1-2H3,(H,23,24)
• InChIKey: PROMVUFEAZCYKA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate (CID 55512868) is ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccco2)csc1NC(=O)Cc1nc(-c2cccs2)oc1C.

What is the InChIKey of ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate?

The InChIKey is PROMVUFEAZCYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c1-3-26-21(25)18-13(15-6-4-8-27-15)11-30-20(18)23-17(24)10-14-12(2)28-19(22-14)16-7-5-9-29-16/h4-9,11H,3,10H2,1-2H3,(H,23,24).

What are the key properties of ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate?

ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(furan-2-yl)-2-[[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55512868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).