2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C18H22N4O8S — CID 19516216

About 2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19516216) has the molecular formula C18H22N4O8S and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 19516216
• Molecular Formula: C18H22N4O8S
• Molecular Weight: 454.46 g/mol
• Exact Mass: 454.12
• IUPAC Name: 2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])c(OC)n2)sc(C(=O)OCC)c1C
• InChI: InChI=1S/C18H22N4O8S/c1-5-7-30-17(24)13-10(3)14(18(25)29-6-2)31-16(13)19-12(23)9-21-8-11(22(26)27)15(20-21)28-4/h8H,5-7,9H2,1-4H3,(H,19,23)
• InChIKey: ADLUUSSMVXCDJT-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 151.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.46
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of 2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19516216) is 2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for 2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for 2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])c(OC)n2)sc(C(=O)OCC)c1C.

What is the InChIKey of 2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is ADLUUSSMVXCDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O8S/c1-5-7-30-17(24)13-10(3)14(18(25)29-6-2)31-16(13)19-12(23)9-21-8-11(22(26)27)15(20-21)28-4/h8H,5-7,9H2,1-4H3,(H,19,23).

What are the key properties of 2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 454.46 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19516216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).