[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate

C28H25N3O5S — CID 5200983

About [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate

[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate (PubChem CID 5200983) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate
• PubChem CID: 5200983
• Molecular Formula: C28H25N3O5S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.15
• IUPAC Name: [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate
• SMILES: COC(=O)c1c(NC(=O)COC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)sc2c1CCC2
• InChI: InChI=1S/C28H25N3O5S/c1-17-23(25(18-10-5-3-6-11-18)30-31(17)19-12-7-4-8-13-19)28(34)36-16-22(32)29-26-24(27(33)35-2)20-14-9-15-21(20)37-26/h3-8,10-13H,9,14-16H2,1-2H3,(H,29,32)
• InChIKey: BUBNXBZVEJPKFQ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate?

The IUPAC name of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate (CID 5200983) is [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate.

What is the SMILES notation for [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate?

The canonical SMILES for [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)sc2c1CCC2.

What is the InChIKey of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate?

The InChIKey is BUBNXBZVEJPKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-17-23(25(18-10-5-3-6-11-18)30-31(17)19-12-7-4-8-13-19)28(34)36-16-22(32)29-26-24(27(33)35-2)20-14-9-15-21(20)37-26/h3-8,10-13H,9,14-16H2,1-2H3,(H,29,32).

What are the key properties of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate?

[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 5200983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).