5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate

C101H121BrF3N17O17S9 — CID 158719917

IUPAC5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CBr)cc1NC(=O)Nc1ccc(C)cc1.CNC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc2c(c1)C=CC2.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ncc(C(C)(C)C)s1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C(F)(F)F)s1.Cc1cnc(NC(=O)Nc2cc(C(C)(C)C)sc2COC=O)s1
InChIInChI=1S/C20H22N2O3S.C18H25N3O3S2.C18H23N3O2S.C16H17BrN2O3S.C15H19N3O3S2.C14H15F3N4O3S2/c1-20(2,3)16-11-15(17(26-16)18(23)25-4)22-19(24)21-14-9-8-12-6-5-7-13(12)10-14;1-17(2,3)11-8-10(13(25-11)14(22)24-7)20-15(23)21-16-19-9-12(26-16)18(4,5)6;1-11-6-8-12(9-7-11)20-17(23)21-13-10-14(18(2,3)4)24-15(13)16(22)19-5;1-3-22-15(20)14-13(8-12(9-17)23-14)19-16(21)18-11-6-4-10(2)5-7-11;1-9-6-16-14(22-9)18-13(20)17-10-5-12(15(2,3)4)23-11(10)7-21-8-19;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/h5,7-11H,6H2,1-4H3,(H2,21,22,24);8-9H,1-7H3,(H2,19,20,21,23);6-10H,1-5H3,(H,19,22)(H2,20,21,23);4-8H,3,9H2,1-2H3,(H2,18,19,21);5-6,8H,7H2,1-4H3,(H2,16,17,18,20);5H,1-4H3,(H2,18,19,21,23)
InChIKeyIJUBFRPOSLTCAM-UHFFFAOYSA-N
MW2270.68 g/mol
LogP27.88
Rot. Bonds22

About 5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate

5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate (PubChem CID 158719917) has the molecular formula C101H121BrF3N17O17S9 and a molecular weight of 2270.68 g/mol. Its IUPAC name is 5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Name5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate
PubChem CID158719917
Molecular FormulaC101H121BrF3N17O17S9
Molecular Weight2270.68 g/mol
Exact Mass2267.57
IUPAC Name5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CBr)cc1NC(=O)Nc1ccc(C)cc1.CNC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc2c(c1)C=CC2.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ncc(C(C)(C)C)s1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C(F)(F)F)s1.Cc1cnc(NC(=O)Nc2cc(C(C)(C)C)sc2COC=O)s1
InChIInChI=1S/C20H22N2O3S.C18H25N3O3S2.C18H23N3O2S.C16H17BrN2O3S.C15H19N3O3S2.C14H15F3N4O3S2/c1-20(2,3)16-11-15(17(26-16)18(23)25-4)22-19(24)21-14-9-8-12-6-5-7-13(12)10-14;1-17(2,3)11-8-10(13(25-11)14(22)24-7)20-15(23)21-16-19-9-12(26-16)18(4,5)6;1-11-6-8-12(9-7-11)20-17(23)21-13-10-14(18(2,3)4)24-15(13)16(22)19-5;1-3-22-15(20)14-13(8-12(9-17)23-14)19-16(21)18-11-6-4-10(2)5-7-11;1-9-6-16-14(22-9)18-13(20)17-10-5-12(15(2,3)4)23-11(10)7-21-8-19;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/h5,7-11H,6H2,1-4H3,(H2,21,22,24);8-9H,1-7H3,(H2,19,20,21,23);6-10H,1-5H3,(H,19,22)(H2,20,21,23);4-8H,3,9H2,1-2H3,(H2,18,19,21);5-6,8H,7H2,1-4H3,(H2,16,17,18,20);5H,1-4H3,(H2,18,19,21,23)
InChIKeyIJUBFRPOSLTCAM-UHFFFAOYSA-N
XLogP27.88
TPSA458.94 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002270.68
LogP ≤ 527.88
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-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-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate (CID 158719917) is 5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-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-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-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-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(CBr)cc1NC(=O)Nc1ccc(C)cc1.CNC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc2c(c1)C=CC2.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ncc(C(C)(C)C)s1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C(F)(F)F)s1.Cc1cnc(NC(=O)Nc2cc(C(C)(C)C)sc2COC=O)s1.
What is the InChIKey of 5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate?
The InChIKey is IJUBFRPOSLTCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S.C18H25N3O3S2.C18H23N3O2S.C16H17BrN2O3S.C15H19N3O3S2.C14H15F3N4O3S2/c1-20(2,3)16-11-15(17(26-16)18(23)25-4)22-19(24)21-14-9-8-12-6-5-7-13(12)10-14;1-17(2,3)11-8-10(13(25-11)14(22)24-7)20-15(23)21-16-19-9-12(26-16)18(4,5)6;1-11-6-8-12(9-7-11)20-17(23)21-13-10-14(18(2,3)4)24-15(13)16(22)19-5;1-3-22-15(20)14-13(8-12(9-17)23-14)19-16(21)18-11-6-4-10(2)5-7-11;1-9-6-16-14(22-9)18-13(20)17-10-5-12(15(2,3)4)23-11(10)7-21-8-19;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/h5,7-11H,6H2,1-4H3,(H2,21,22,24);8-9H,1-7H3,(H2,19,20,21,23);6-10H,1-5H3,(H,19,22)(H2,20,21,23);4-8H,3,9H2,1-2H3,(H2,18,19,21);5-6,8H,7H2,1-4H3,(H2,16,17,18,20);5H,1-4H3,(H2,18,19,21,23).
What are the key properties of 5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate?
5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate has a molecular weight of 2270.68 g/mol, XLogP of 27.88, 22 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-methyl-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxamide;[5-tert-butyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]thiophen-2-yl]methyl formate;ethyl 5-(bromomethyl)-3-[(4-methylphenyl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-[(5-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-3-(1H-inden-5-ylcarbamoylamino)thiophene-2-carboxylate;methyl 5-tert-butyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 158719917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).