[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C19H16N4O5S — CID 9064333

About [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 9064333) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
• PubChem CID: 9064333
• Molecular Formula: C19H16N4O5S
• Molecular Weight: 412.43 g/mol
• Exact Mass: 412.08
• IUPAC Name: [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
• SMILES: Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@@H](C)C(=O)Nc1sccc1C(N)=O
• InChI: InChI=1S/C19H16N4O5S/c1-10-14(13(9-20)18(27-10)23-6-3-4-7-23)19(26)28-11(2)16(25)22-17-12(15(21)24)5-8-29-17/h3-8,11H,1-2H3,(H2,21,24)(H,22,25)/t11-/m0/s1
• InChIKey: YGKVZZXAOCNOCZ-NSHDSACASA-N
• XLogP: 2.59
• TPSA: 140.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.43
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?

The IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 9064333) is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

What is the SMILES notation for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?

The canonical SMILES for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@@H](C)C(=O)Nc1sccc1C(N)=O.

What is the InChIKey of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?

The InChIKey is YGKVZZXAOCNOCZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-10-14(13(9-20)18(27-10)23-6-3-4-7-23)19(26)28-11(2)16(25)22-17-12(15(21)24)5-8-29-17/h3-8,11H,1-2H3,(H2,21,24)(H,22,25)/t11-/m0/s1.

What are the key properties of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?

[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 412.43 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 9064333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).