ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate

C100H124N14O18S8 — CID 161447260

IUPACethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)s1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cccs1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccn(C)n1.COC(=O)c1sc(C(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C19H24N2O3S.C18H22N2O3S.C17H20N2O3S.C16H20N2O3S2.C15H20N4O3S.C15H18N2O3S2/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(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5;1-10(2)14-9-13(15(23-14)16(20)22-4)19-17(21)18-12-7-5-11(3)6-8-12;1-9-6-7-12(22-9)18-15(20)17-10-8-11(16(2,3)4)23-13(10)14(19)21-5;1-15(2,3)10-8-9(12(23-10)13(20)22-5)16-14(21)17-11-6-7-19(4)18-11;1-15(2,3)10-8-9(12(22-10)13(18)20-4)16-14(19)17-11-6-5-7-21-11/h7-11H,6H2,1-5H3,(H2,20,21,23);6-10H,1-5H3,(H2,19,20,22);5-10H,1-4H3,(H2,18,19,21);6-8H,1-5H3,(H2,17,18,20);6-8H,1-5H3,(H2,16,17,18,21);5-8H,1-4H3,(H2,16,17,19)
InChIKeyWABCMRBCBDGCFM-UHFFFAOYSA-N
MW2066.71 g/mol
LogP27.16
Rot. Bonds20

About ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate

ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate (PubChem CID 161447260) has the molecular formula C100H124N14O18S8 and a molecular weight of 2066.71 g/mol. Its IUPAC name is ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate
PubChem CID161447260
Molecular FormulaC100H124N14O18S8
Molecular Weight2066.71 g/mol
Exact Mass2064.70
IUPAC Nameethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)s1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cccs1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccn(C)n1.COC(=O)c1sc(C(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C19H24N2O3S.C18H22N2O3S.C17H20N2O3S.C16H20N2O3S2.C15H20N4O3S.C15H18N2O3S2/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(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5;1-10(2)14-9-13(15(23-14)16(20)22-4)19-17(21)18-12-7-5-11(3)6-8-12;1-9-6-7-12(22-9)18-15(20)17-10-8-11(16(2,3)4)23-13(10)14(19)21-5;1-15(2,3)10-8-9(12(23-10)13(20)22-5)16-14(21)17-11-6-7-19(4)18-11;1-15(2,3)10-8-9(12(22-10)13(18)20-4)16-14(19)17-11-6-5-7-21-11/h7-11H,6H2,1-5H3,(H2,20,21,23);6-10H,1-5H3,(H2,19,20,22);5-10H,1-4H3,(H2,18,19,21);6-8H,1-5H3,(H2,17,18,20);6-8H,1-5H3,(H2,16,17,18,21);5-8H,1-4H3,(H2,16,17,19)
InChIKeyWABCMRBCBDGCFM-UHFFFAOYSA-N
XLogP27.16
TPSA422.40 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002066.71
LogP ≤ 527.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

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-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate with MolForge

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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-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate (CID 161447260) is ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate is CCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)s1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cccs1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccn(C)n1.COC(=O)c1sc(C(C)C)cc1NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate?
The InChIKey is WABCMRBCBDGCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S.C18H22N2O3S.C17H20N2O3S.C16H20N2O3S2.C15H20N4O3S.C15H18N2O3S2/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(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5;1-10(2)14-9-13(15(23-14)16(20)22-4)19-17(21)18-12-7-5-11(3)6-8-12;1-9-6-7-12(22-9)18-15(20)17-10-8-11(16(2,3)4)23-13(10)14(19)21-5;1-15(2,3)10-8-9(12(23-10)13(20)22-5)16-14(21)17-11-6-7-19(4)18-11;1-15(2,3)10-8-9(12(22-10)13(18)20-4)16-14(19)17-11-6-5-7-21-11/h7-11H,6H2,1-5H3,(H2,20,21,23);6-10H,1-5H3,(H2,19,20,22);5-10H,1-4H3,(H2,18,19,21);6-8H,1-5H3,(H2,17,18,20);6-8H,1-5H3,(H2,16,17,18,21);5-8H,1-4H3,(H2,16,17,19).
What are the key properties of ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate?
ethyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate has a molecular weight of 2066.71 g/mol, XLogP of 27.16, 20 rotatable bonds, 12 hydrogen bond donors, and 28 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-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-methylthiophen-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(thiophen-2-ylcarbamoylamino)thiophene-2-carboxylate;methyl 3-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 161447260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).