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;methyl 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

C86H104BrN13O14S7 — CID 158458613

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;methyl 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
SMILESCNC(=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(CBr)cc1NC(=O)Nc1ccc(C)cc1.Cc1cnc(NC(=O)Nc2cc(C(C)(C)C)sc2COC=O)s1
InChIInChI=1S/C20H22N2O3S.C18H25N3O3S2.C18H23N3O2S.C15H15BrN2O3S.C15H19N3O3S2/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;1-9-3-5-10(6-4-9)17-15(20)18-12-7-11(8-16)22-13(12)14(19)21-2;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/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);3-7H,8H2,1-2H3,(H2,17,18,20);5-6,8H,7H2,1-4H3,(H2,16,17,18,20)
InChIKeyHEWOVDMIFWRTDP-UHFFFAOYSA-N
MW1848.23 g/mol
LogP23.14
Rot. Bonds18

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;methyl 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

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;methyl 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 (PubChem CID 158458613) has the molecular formula C86H104BrN13O14S7 and a molecular weight of 1848.23 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;methyl 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.

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;methyl 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
PubChem CID158458613
Molecular FormulaC86H104BrN13O14S7
Molecular Weight1848.23 g/mol
Exact Mass1845.51
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;methyl 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
SMILESCNC(=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(CBr)cc1NC(=O)Nc1ccc(C)cc1.Cc1cnc(NC(=O)Nc2cc(C(C)(C)C)sc2COC=O)s1
InChIInChI=1S/C20H22N2O3S.C18H25N3O3S2.C18H23N3O2S.C15H15BrN2O3S.C15H19N3O3S2/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;1-9-3-5-10(6-4-9)17-15(20)18-12-7-11(8-16)22-13(12)14(19)21-2;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/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);3-7H,8H2,1-2H3,(H2,17,18,20);5-6,8H,7H2,1-4H3,(H2,16,17,18,20)
InChIKeyHEWOVDMIFWRTDP-UHFFFAOYSA-N
XLogP23.14
TPSA365.73 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001848.23
LogP ≤ 523.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

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'}

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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;methyl 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?
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;methyl 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 (CID 158458613) 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;methyl 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.
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;methyl 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?
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;methyl 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 is 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(CBr)cc1NC(=O)Nc1ccc(C)cc1.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;methyl 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?
The InChIKey is HEWOVDMIFWRTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S.C18H25N3O3S2.C18H23N3O2S.C15H15BrN2O3S.C15H19N3O3S2/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;1-9-3-5-10(6-4-9)17-15(20)18-12-7-11(8-16)22-13(12)14(19)21-2;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/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);3-7H,8H2,1-2H3,(H2,17,18,20);5-6,8H,7H2,1-4H3,(H2,16,17,18,20).
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;methyl 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?
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;methyl 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 has a molecular weight of 1848.23 g/mol, XLogP of 23.14, 18 rotatable bonds, 11 hydrogen bond donors, and 23 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;methyl 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 is sourced from PubChem (CID 158458613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).