methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate

C71H87N9O13S2 — CID 158143339

About methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate

methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate (PubChem CID 158143339) has the molecular formula C71H87N9O13S2 and a molecular weight of 1338.66 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate
• PubChem CID: 158143339
• Molecular Formula: C71H87N9O13S2
• Molecular Weight: 1338.66 g/mol
• Exact Mass: 1337.59
• IUPAC Name: methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate
• SMILES: COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccccc1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C18H23N3O3.C18H22N2O4.C18H22N2O3S.C17H20N2O3S/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;1-11-6-8-12(9-7-11)19-17(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5;1-11-6-8-12(9-7-11)19-17(22)20-15-13(16(21)23-5)10-14(24-15)18(2,3)4;1-17(2,3)13-10-12(15(20)22-4)14(23-13)19-16(21)18-11-8-6-5-7-9-11/h6-10,21H,1-5H3,(H2,19,20,23);2*6-10H,1-5H3,(H2,19,20,22);5-10H,1-4H3,(H2,18,19,21)
• InChIKey: FUFFNGJYKWNXGM-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 298.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1338.66
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate?

The IUPAC name of methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate (CID 158143339) is methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate.

What is the SMILES notation for methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate?

The canonical SMILES for methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate is COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccccc1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.

What is the InChIKey of methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate?

The InChIKey is FUFFNGJYKWNXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.C18H22N2O4.C18H22N2O3S.C17H20N2O3S/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;1-11-6-8-12(9-7-11)19-17(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5;1-11-6-8-12(9-7-11)19-17(22)20-15-13(16(21)23-5)10-14(24-15)18(2,3)4;1-17(2,3)13-10-12(15(20)22-4)14(23-13)19-16(21)18-11-8-6-5-7-9-11/h6-10,21H,1-5H3,(H2,19,20,23);2*6-10H,1-5H3,(H2,19,20,22);5-10H,1-4H3,(H2,18,19,21).

What are the key properties of methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate?

methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate has a molecular weight of 1338.66 g/mol, XLogP of 17.63, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]-1H-pyrrole-2-carboxylate;methyl 5-tert-butyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 158143339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).