ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate

C23H35F3N4O7S — CID 175342995

About ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 175342995) has the molecular formula C23H35F3N4O7S and a molecular weight of 568.62 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
• PubChem CID: 175342995
• Molecular Formula: C23H35F3N4O7S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.22
• IUPAC Name: ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)NC(=S)N(CCOC(C)(C(F)F)C(F)N(C)C(=O)OC(C)(C)C)c1cc[nH]c1C(=O)OCC
• InChI: InChI=1S/C23H35F3N4O7S/c1-8-34-16(31)15-14(10-11-27-15)30(19(38)28-20(32)35-9-2)12-13-36-23(6,17(24)25)18(26)29(7)21(33)37-22(3,4)5/h10-11,17-18,27H,8-9,12-13H2,1-7H3,(H,28,32,38)
• InChIKey: CPIOJWOVEQRDIB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 122.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate (CID 175342995) is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOC(C)(C(F)F)C(F)N(C)C(=O)OC(C)(C)C)c1cc[nH]c1C(=O)OCC.

What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?

The InChIKey is CPIOJWOVEQRDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N4O7S/c1-8-34-16(31)15-14(10-11-27-15)30(19(38)28-20(32)35-9-2)12-13-36-23(6,17(24)25)18(26)29(7)21(33)37-22(3,4)5/h10-11,17-18,27H,8-9,12-13H2,1-7H3,(H,28,32,38).

What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 568.62 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,3-trifluoro-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 175342995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).