4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid

C20H20N2O3S2 — CID 6532936

About 4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid

4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid (PubChem CID 6532936) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid
• PubChem CID: 6532936
• Molecular Formula: C20H20N2O3S2
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.09
• IUPAC Name: 4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid
• SMILES: O=C(O)CCC(=O)N1N=C2/C(=C/c3cccs3)CCCC2C1c1cccs1
• InChI: InChI=1S/C20H20N2O3S2/c23-17(8-9-18(24)25)22-20(16-7-3-11-27-16)15-6-1-4-13(19(15)21-22)12-14-5-2-10-26-14/h2-3,5,7,10-12,15,20H,1,4,6,8-9H2,(H,24,25)/b13-12+
• InChIKey: OFSWBVKSEHHYTE-OUKQBFOZSA-N
• XLogP: 4.80
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid?

The IUPAC name of 4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid (CID 6532936) is 4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid.

What is the SMILES notation for 4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid?

The canonical SMILES for 4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid is O=C(O)CCC(=O)N1N=C2/C(=C/c3cccs3)CCCC2C1c1cccs1.

What is the InChIKey of 4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid?

The InChIKey is OFSWBVKSEHHYTE-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c23-17(8-9-18(24)25)22-20(16-7-3-11-27-16)15-6-1-4-13(19(15)21-22)12-14-5-2-10-26-14/h2-3,5,7,10-12,15,20H,1,4,6,8-9H2,(H,24,25)/b13-12+.

What are the key properties of 4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid?

4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid has a molecular weight of 400.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid is sourced from PubChem (CID 6532936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).