N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C21H16N4O5S2 — CID 137463384

About N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 137463384) has the molecular formula C21H16N4O5S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• PubChem CID: 137463384
• Molecular Formula: C21H16N4O5S2
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.06
• IUPAC Name: N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
• SMILES: CCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccccc2)cn1
• InChI: InChI=1S/C21H16N4O5S2/c1-2-29-16-10-8-13(12-22-16)18-20(30-14-6-4-3-5-7-14)32-21(23-18)24-19(26)15-9-11-17(31-15)25(27)28/h3-12H,2H2,1H3,(H,23,24,26)
• InChIKey: CUTOXEMGSDZOOV-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 116.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The IUPAC name of N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 137463384) is N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

What is the SMILES notation for N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The canonical SMILES for N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is CCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2Oc2ccccc2)cn1.

What is the InChIKey of N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

The InChIKey is CUTOXEMGSDZOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S2/c1-2-29-16-10-8-13(12-22-16)18-20(30-14-6-4-3-5-7-14)32-21(23-18)24-19(26)15-9-11-17(31-15)25(27)28/h3-12H,2H2,1H3,(H,23,24,26).

What are the key properties of N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?

N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-ethoxy-3-pyridinyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 137463384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).