[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C20H21N3O5S — CID 55426786

About [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 55426786) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

• Compound Name: [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
• PubChem CID: 55426786
• Molecular Formula: C20H21N3O5S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.12
• IUPAC Name: [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
• SMILES: CC(OC(=O)c1cccc(CN2CCCC2=O)c1)C(=O)Nc1sccc1C(N)=O
• InChI: InChI=1S/C20H21N3O5S/c1-12(18(26)22-19-15(17(21)25)7-9-29-19)28-20(27)14-5-2-4-13(10-14)11-23-8-3-6-16(23)24/h2,4-5,7,9-10,12H,3,6,8,11H2,1H3,(H2,21,25)(H,22,26)
• InChIKey: LVDLUPQTYRQTJF-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?

The IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 55426786) is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

What is the SMILES notation for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?

The canonical SMILES for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate is CC(OC(=O)c1cccc(CN2CCCC2=O)c1)C(=O)Nc1sccc1C(N)=O.

What is the InChIKey of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?

The InChIKey is LVDLUPQTYRQTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-12(18(26)22-19-15(17(21)25)7-9-29-19)28-20(27)14-5-2-4-13(10-14)11-23-8-3-6-16(23)24/h2,4-5,7,9-10,12H,3,6,8,11H2,1H3,(H2,21,25)(H,22,26).

What are the key properties of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate?

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 415.47 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 55426786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).