ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate

C22H22N2O7S — CID 19461264

About ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19461264) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
• PubChem CID: 19461264
• Molecular Formula: C22H22N2O7S
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.11
• IUPAC Name: ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)sc(C)c1C
• InChI: InChI=1S/C22H22N2O7S/c1-5-29-22(26)19-13(3)14(4)32-21(19)23-20(25)18-9-7-15(31-18)11-30-17-8-6-12(2)10-16(17)24(27)28/h6-10H,5,11H2,1-4H3,(H,23,25)
• InChIKey: NRWQCWSZAAZWCI-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 120.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate (CID 19461264) is ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)sc(C)c1C.

What is the InChIKey of ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

The InChIKey is NRWQCWSZAAZWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-5-29-22(26)19-13(3)14(4)32-21(19)23-20(25)18-9-7-15(31-18)11-30-17-8-6-12(2)10-16(17)24(27)28/h6-10H,5,11H2,1-4H3,(H,23,25).

What are the key properties of ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?

ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4,5-dimethyl-2-[[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19461264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).