(1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate

C25H19N3O5S2 — CID 90738790

About (1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate

(1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate (PubChem CID 90738790) has the molecular formula C25H19N3O5S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is (1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: (1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate
• PubChem CID: 90738790
• Molecular Formula: C25H19N3O5S2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.08
• IUPAC Name: (1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate
• SMILES: Cc1sc2cc(Oc3ccnc4cc(C(=O)N5CCC5)sc34)ccc2c1C(=O)OC1(C(N)=O)C=C1
• InChI: InChI=1S/C25H19N3O5S2/c1-13-20(23(30)33-25(6-7-25)24(26)31)15-4-3-14(11-18(15)34-13)32-17-5-8-27-16-12-19(35-21(16)17)22(29)28-9-2-10-28/h3-8,11-12H,2,9-10H2,1H3,(H2,26,31)
• InChIKey: UKDOFLMDULCOJX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 111.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate?

The IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate (CID 90738790) is (1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate.

What is the SMILES notation for (1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate?

The canonical SMILES for (1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate is Cc1sc2cc(Oc3ccnc4cc(C(=O)N5CCC5)sc34)ccc2c1C(=O)OC1(C(N)=O)C=C1.

What is the InChIKey of (1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate?

The InChIKey is UKDOFLMDULCOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5S2/c1-13-20(23(30)33-25(6-7-25)24(26)31)15-4-3-14(11-18(15)34-13)32-17-5-8-27-16-12-19(35-21(16)17)22(29)28-9-2-10-28/h3-8,11-12H,2,9-10H2,1H3,(H2,26,31).

What are the key properties of (1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate?

(1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-carbamoylcycloprop-2-en-1-yl) 6-[2-(azetidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-2-methyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 90738790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).