[5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate

C94H114Cl2F3N21O19S8 — CID 158890247

About [5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate

[5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate (PubChem CID 158890247) has the molecular formula C94H114Cl2F3N21O19S8 and a molecular weight of 2226.51 g/mol. Its IUPAC name is [5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate
• PubChem CID: 158890247
• Molecular Formula: C94H114Cl2F3N21O19S8
• Molecular Weight: 2226.51 g/mol
• Exact Mass: 2223.57
• IUPAC Name: [5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate
• SMILES: CCc1nnc(NC(=O)Nc2cc(C(C)(C)C)sc2COC=O)s1.COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C(F)(F)F)s1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C2CC2)s1.Cc1nnc(NC(=O)Nc2cc(C(C)(C)C)sc2COC=O)s1
• InChI: InChI=1S/C18H23N3O3.C17H18Cl2N2O4.C16H20N4O3S2.C15H20N4O3S2.C14H15F3N4O3S2.C14H18N4O3S2/c1-11-6-8-12(9-7-11)19-17(23)20-13-10-14(18(2,3)4)21-15(13)16(22)24-5;1-17(2,3)13-8-12(14(25-13)15(22)24-4)21-16(23)20-9-5-6-10(18)11(19)7-9;1-16(2,3)10-7-9(11(24-10)13(21)23-4)17-14(22)18-15-20-19-12(25-15)8-5-6-8;1-5-12-18-19-14(24-12)17-13(21)16-9-6-11(15(2,3)4)23-10(9)7-22-8-20;1-13(2,3)7-5-6(8(25-7)9(22)24-4)18-11(23)19-12-21-20-10(26-12)14(15,16)17;1-8-17-18-13(22-8)16-12(20)15-9-5-11(14(2,3)4)23-10(9)6-21-7-19/h6-10,21H,1-5H3,(H2,19,20,23);5-8H,1-4H3,(H2,20,21,23);7-8H,5-6H2,1-4H3,(H2,17,18,20,22);6,8H,5,7H2,1-4H3,(H2,16,17,19,21);5H,1-4H3,(H2,18,19,21,23);5,7H,6H2,1-4H3,(H2,15,16,18,20)
• InChIKey: JEDGFMWCWMFMPX-UHFFFAOYSA-N
• XLogP: 25.22
• TPSA: 536.63 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2226.51
LogP ≤ 5	25.22
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate?

The IUPAC name of [5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate (CID 158890247) is [5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate.

What is the SMILES notation for [5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate?

The canonical SMILES for [5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate is CCc1nnc(NC(=O)Nc2cc(C(C)(C)C)sc2COC=O)s1.COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C(F)(F)F)s1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C2CC2)s1.Cc1nnc(NC(=O)Nc2cc(C(C)(C)C)sc2COC=O)s1.

What is the InChIKey of [5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate?

The InChIKey is JEDGFMWCWMFMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.C17H18Cl2N2O4.C16H20N4O3S2.C15H20N4O3S2.C14H15F3N4O3S2.C14H18N4O3S2/c1-11-6-8-12(9-7-11)19-17(23)20-13-10-14(18(2,3)4)21-15(13)16(22)24-5;1-17(2,3)13-8-12(14(25-13)15(22)24-4)21-16(23)20-9-5-6-10(18)11(19)7-9;1-16(2,3)10-7-9(11(24-10)13(21)23-4)17-14(22)18-15-20-19-12(25-15)8-5-6-8;1-5-12-18-19-14(24-12)17-13(21)16-9-6-11(15(2,3)4)23-10(9)7-22-8-20;1-13(2,3)7-5-6(8(25-7)9(22)24-4)18-11(23)19-12-21-20-10(26-12)14(15,16)17;1-8-17-18-13(22-8)16-12(20)15-9-5-11(14(2,3)4)23-10(9)6-21-7-19/h6-10,21H,1-5H3,(H2,19,20,23);5-8H,1-4H3,(H2,20,21,23);7-8H,5-6H2,1-4H3,(H2,17,18,20,22);6,8H,5,7H2,1-4H3,(H2,16,17,19,21);5H,1-4H3,(H2,18,19,21,23);5,7H,6H2,1-4H3,(H2,15,16,18,20).

What are the key properties of [5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate?

[5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate has a molecular weight of 2226.51 g/mol, XLogP of 25.22, 24 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [5-tert-butyl-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;[5-tert-butyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 158890247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).