ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate

C122H151N17O22S7 — CID 157245557

IUPACethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.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.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cc(C)cs1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C19H24N2O3S.C18H23N3O3.C18H22N2O4.C18H22N2O3S.C17H20N2O3S.C16H20N4O3S2.C16H20N2O3S2/c1-6-24-17(22)16-14(11-15(25-16)19(3,4)5)21-18(23)20-13-9-7-12(2)8-10-13;1-11-6-8-12(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;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;1-9-6-12(22-8-9)18-15(20)17-10-7-11(16(2,3)4)23-13(10)14(19)21-5/h7-11H,6H2,1-5H3,(H2,20,21,23);6-10,21H,1-5H3,(H2,19,20,23);2*6-10H,1-5H3,(H2,19,20,22);5-10H,1-4H3,(H2,18,19,21);7-8H,5-6H2,1-4H3,(H2,17,18,20,22);6-8H,1-5H3,(H2,17,18,20)
InChIKeyAVSHSIPOJQJVCH-UHFFFAOYSA-N
MW2432.12 g/mol
LogP31.85
Rot. Bonds23

About ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate

ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate (PubChem CID 157245557) has the molecular formula C122H151N17O22S7 and a molecular weight of 2432.12 g/mol. Its IUPAC name is ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate
PubChem CID157245557
Molecular FormulaC122H151N17O22S7
Molecular Weight2432.12 g/mol
Exact Mass2429.93
IUPAC Nameethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.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.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cc(C)cs1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C19H24N2O3S.C18H23N3O3.C18H22N2O4.C18H22N2O3S.C17H20N2O3S.C16H20N4O3S2.C16H20N2O3S2/c1-6-24-17(22)16-14(11-15(25-16)19(3,4)5)21-18(23)20-13-9-7-12(2)8-10-13;1-11-6-8-12(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;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;1-9-6-12(22-8-9)18-15(20)17-10-7-11(16(2,3)4)23-13(10)14(19)21-5/h7-11H,6H2,1-5H3,(H2,20,21,23);6-10,21H,1-5H3,(H2,19,20,23);2*6-10H,1-5H3,(H2,19,20,22);5-10H,1-4H3,(H2,18,19,21);7-8H,5-6H2,1-4H3,(H2,17,18,20,22);6-8H,1-5H3,(H2,17,18,20)
InChIKeyAVSHSIPOJQJVCH-UHFFFAOYSA-N
XLogP31.85
TPSA526.72 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002432.12
LogP ≤ 531.85
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate with MolForge

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Related Compounds

CID 158322770
CID 158322770
CID 158890247
CID 158890247
CID 157117816
CID 157117816
CID 157698242
CID 157698242
CID 157767565
CID 157767565
CID 158143339
CID 158143339
CID 159078087
CID 159078087
CID 159907894
CID 159907894
CID 160029451
CID 160029451
CID 160852580
CID 160852580
CID 161010750
CID 161010750
CID 161602063
CID 161602063

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate (CID 157245557) is ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate is CCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.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.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cc(C)cs1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C2CC2)s1.
What is the InChIKey of ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate?
The InChIKey is AVSHSIPOJQJVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S.C18H23N3O3.C18H22N2O4.C18H22N2O3S.C17H20N2O3S.C16H20N4O3S2.C16H20N2O3S2/c1-6-24-17(22)16-14(11-15(25-16)19(3,4)5)21-18(23)20-13-9-7-12(2)8-10-13;1-11-6-8-12(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;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;1-9-6-12(22-8-9)18-15(20)17-10-7-11(16(2,3)4)23-13(10)14(19)21-5/h7-11H,6H2,1-5H3,(H2,20,21,23);6-10,21H,1-5H3,(H2,19,20,23);2*6-10H,1-5H3,(H2,19,20,22);5-10H,1-4H3,(H2,18,19,21);7-8H,5-6H2,1-4H3,(H2,17,18,20,22);6-8H,1-5H3,(H2,17,18,20).
What are the key properties of ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate?
ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate has a molecular weight of 2432.12 g/mol, XLogP of 31.85, 23 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-2-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-3-[(4-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 157245557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).