propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H26N2O7S — CID 19461603

About propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19461603) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19461603
• Molecular Formula: C25H26N2O7S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.15
• IUPAC Name: propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])c(C)c3)o2)sc2c1CCCC2
• InChI: InChI=1S/C25H26N2O7S/c1-3-12-32-25(29)22-18-6-4-5-7-21(18)35-24(22)26-23(28)20-11-9-17(34-20)14-33-16-8-10-19(27(30)31)15(2)13-16/h8-11,13H,3-7,12,14H2,1-2H3,(H,26,28)
• InChIKey: PUANHMUHGIBATQ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 120.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.83
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 propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19461603) is propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])c(C)c3)o2)sc2c1CCCC2.

What is the InChIKey of propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is PUANHMUHGIBATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-3-12-32-25(29)22-18-6-4-5-7-21(18)35-24(22)26-23(28)20-11-9-17(34-20)14-33-16-8-10-19(27(30)31)15(2)13-16/h8-11,13H,3-7,12,14H2,1-2H3,(H,26,28).

What are the key properties of propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19461603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).