[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

C20H28N4O4S — CID 46650684

About [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (PubChem CID 46650684) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.

Molecular Properties

• Compound Name: [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
• PubChem CID: 46650684
• Molecular Formula: C20H28N4O4S
• Molecular Weight: 420.54 g/mol
• Exact Mass: 420.18
• IUPAC Name: [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
• SMILES: Cc1nn(CC(C)C)c(C)c1CCC(=O)OC(C)C(=O)Nc1sccc1C(N)=O
• InChI: InChI=1S/C20H28N4O4S/c1-11(2)10-24-13(4)15(12(3)23-24)6-7-17(25)28-14(5)19(27)22-20-16(18(21)26)8-9-29-20/h8-9,11,14H,6-7,10H2,1-5H3,(H2,21,26)(H,22,27)
• InChIKey: TYDILXNMKCHOJP-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 116.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?

The IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (CID 46650684) is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.

What is the SMILES notation for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?

The canonical SMILES for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is Cc1nn(CC(C)C)c(C)c1CCC(=O)OC(C)C(=O)Nc1sccc1C(N)=O.

What is the InChIKey of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?

The InChIKey is TYDILXNMKCHOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-11(2)10-24-13(4)15(12(3)23-24)6-7-17(25)28-14(5)19(27)22-20-16(18(21)26)8-9-29-20/h8-9,11,14H,6-7,10H2,1-5H3,(H2,21,26)(H,22,27).

What are the key properties of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate has a molecular weight of 420.54 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 46650684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).