[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C20H22N2O4S — CID 9384614

About [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate

[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 9384614) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
• PubChem CID: 9384614
• Molecular Formula: C20H22N2O4S
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.13
• IUPAC Name: [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
• SMILES: Cc1cc(C(=O)O[C@@H](C)C(=O)NCc2cccs2)c(C)n1Cc1ccco1
• InChI: InChI=1S/C20H22N2O4S/c1-13-10-18(14(2)22(13)12-16-6-4-8-25-16)20(24)26-15(3)19(23)21-11-17-7-5-9-27-17/h4-10,15H,11-12H2,1-3H3,(H,21,23)/t15-/m0/s1
• InChIKey: HJIOXNUYDSXHDO-HNNXBMFYSA-N
• XLogP: 3.67
• TPSA: 73.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.47
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?

The IUPAC name of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 9384614) is [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

What is the SMILES notation for [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?

The canonical SMILES for [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)NCc2cccs2)c(C)n1Cc1ccco1.

What is the InChIKey of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?

The InChIKey is HJIOXNUYDSXHDO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-10-18(14(2)22(13)12-16-6-4-8-25-16)20(24)26-15(3)19(23)21-11-17-7-5-9-27-17/h4-10,15H,11-12H2,1-3H3,(H,21,23)/t15-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate?

[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 9384614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).