4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

C24H21N3O4S2 — CID 18898241

About 4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18898241) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
• PubChem CID: 18898241
• Molecular Formula: C24H21N3O4S2
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.10
• IUPAC Name: 4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
• SMILES: CC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1scc(-c2ccccc2)c1C#N
• InChI: InChI=1S/C24H21N3O4S2/c1-15(33-18-9-5-8-17(12-18)26-21(28)10-11-22(29)30)23(31)27-24-19(13-25)20(14-32-24)16-6-3-2-4-7-16/h2-9,12,14-15H,10-11H2,1H3,(H,26,28)(H,27,31)(H,29,30)
• InChIKey: DKLAUKQUKHGKEF-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 119.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid (CID 18898241) is 4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is CC(Sc1cccc(NC(=O)CCC(=O)O)c1)C(=O)Nc1scc(-c2ccccc2)c1C#N.

What is the InChIKey of 4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?

The InChIKey is DKLAUKQUKHGKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-15(33-18-9-5-8-17(12-18)26-21(28)10-11-22(29)30)23(31)27-24-19(13-25)20(14-32-24)16-6-3-2-4-7-16/h2-9,12,14-15H,10-11H2,1H3,(H,26,28)(H,27,31)(H,29,30).

What are the key properties of 4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid?

4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 479.58 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18898241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).