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

C20H22N2O3S2 — CID 8960142

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

[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (PubChem CID 8960142) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
• PubChem CID: 8960142
• Molecular Formula: C20H22N2O3S2
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.11
• IUPAC Name: [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
• SMILES: Cc1cc(C(=O)O[C@@H](C)C(=O)NCc2cccs2)c(C)n1Cc1cccs1
• InChI: InChI=1S/C20H22N2O3S2/c1-13-10-18(14(2)22(13)12-17-7-5-9-27-17)20(24)25-15(3)19(23)21-11-16-6-4-8-26-16/h4-10,15H,11-12H2,1-3H3,(H,21,23)/t15-/m0/s1
• InChIKey: HHIDLUDAHJAXAH-HNNXBMFYSA-N
• XLogP: 4.14
• TPSA: 60.33 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	402.54
LogP ≤ 5	4.14
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] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?

The IUPAC name of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (CID 8960142) is [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.

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

The canonical SMILES for [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)NCc2cccs2)c(C)n1Cc1cccs1.

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

The InChIKey is HHIDLUDAHJAXAH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-13-10-18(14(2)22(13)12-17-7-5-9-27-17)20(24)25-15(3)19(23)21-11-16-6-4-8-26-16/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] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?

[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 4.14, 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] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 8960142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).