2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid

C20H16FN5O5S — CID 68693816

About 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid

2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid (PubChem CID 68693816) has the molecular formula C20H16FN5O5S and a molecular weight of 457.44 g/mol. Its IUPAC name is 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid
• PubChem CID: 68693816
• Molecular Formula: C20H16FN5O5S
• Molecular Weight: 457.44 g/mol
• Exact Mass: 457.09
• IUPAC Name: 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid
• SMILES: CN(CCn1cc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cn1)C(=O)O
• InChI: InChI=1S/C20H16FN5O5S/c1-24(20(27)28)6-7-25-11-12(10-23-25)18-9-15-19(32-18)17(4-5-22-15)31-16-3-2-13(26(29)30)8-14(16)21/h2-5,8-11H,6-7H2,1H3,(H,27,28)
• InChIKey: AGAOSBOOTQSFCF-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 123.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.44
LogP ≤ 5	4.61
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 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid?

The IUPAC name of 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid (CID 68693816) is 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid is CN(CCn1cc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cn1)C(=O)O.

What is the InChIKey of 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid?

The InChIKey is AGAOSBOOTQSFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O5S/c1-24(20(27)28)6-7-25-11-12(10-23-25)18-9-15-19(32-18)17(4-5-22-15)31-16-3-2-13(26(29)30)8-14(16)21/h2-5,8-11H,6-7H2,1H3,(H,27,28).

What are the key properties of 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid?

2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid has a molecular weight of 457.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid is sourced from PubChem (CID 68693816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).