3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate

C104H123BrCl4N6O21S6 — CID 162155075

About 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate

3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate (PubChem CID 162155075) has the molecular formula C104H123BrCl4N6O21S6 and a molecular weight of 2207.27 g/mol. Its IUPAC name is 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate
• PubChem CID: 162155075
• Molecular Formula: C104H123BrCl4N6O21S6
• Molecular Weight: 2207.27 g/mol
• Exact Mass: 2202.50
• IUPAC Name: 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate
• SMILES: CC(C)(C)C#Cc1cc(N(C(=O)c2ccc(Cl)cc2Cl)C2CCOCC2)c(C(=O)O)s1.COC(=O)c1sc(Br)cc1NC(=O)OC(C)(C)C.COC(=O)c1sc(C#CC(C)(C)C)cc1N.COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)c1ccc(Cl)cc1Cl)C1CCOCC1.COC(=O)c1sc(C#CC(C)(C)C)cc1NC(=O)OC(C)(C)C.COC(=O)c1sc(C#CC(C)(C)C)cc1NC1CCOCC1
• InChI: InChI=1S/C24H25Cl2NO4S.C23H23Cl2NO4S.C17H23NO4S.C17H23NO3S.C12H15NO2S.C11H14BrNO4S/c1-24(2,3)10-7-17-14-20(21(32-17)23(29)30-4)27(16-8-11-31-12-9-16)22(28)18-6-5-15(25)13-19(18)26;1-23(2,3)9-6-16-13-19(20(31-16)22(28)29)26(15-7-10-30-11-8-15)21(27)17-5-4-14(24)12-18(17)25;1-16(2,3)9-8-11-10-12(13(23-11)14(19)21-7)18-15(20)22-17(4,5)6;1-17(2,3)8-5-13-11-14(15(22-13)16(19)20-4)18-12-6-9-21-10-7-12;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;1-11(2,3)17-10(15)13-6-5-7(12)18-8(6)9(14)16-4/h5-6,13-14,16H,8-9,11-12H2,1-4H3;4-5,12-13,15H,7-8,10-11H2,1-3H3,(H,28,29);10H,1-7H3,(H,18,20);11-12,18H,6-7,9-10H2,1-4H3;7H,13H2,1-4H3;5H,1-4H3,(H,13,15)
• InChIKey: ZLSDMSFRNMQOGV-UHFFFAOYSA-N
• XLogP: 26.00
• TPSA: 351.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2207.27
LogP ≤ 5	26.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate?

The IUPAC name of 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate (CID 162155075) is 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate.

What is the SMILES notation for 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate?

The canonical SMILES for 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate is CC(C)(C)C#Cc1cc(N(C(=O)c2ccc(Cl)cc2Cl)C2CCOCC2)c(C(=O)O)s1.COC(=O)c1sc(Br)cc1NC(=O)OC(C)(C)C.COC(=O)c1sc(C#CC(C)(C)C)cc1N.COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)c1ccc(Cl)cc1Cl)C1CCOCC1.COC(=O)c1sc(C#CC(C)(C)C)cc1NC(=O)OC(C)(C)C.COC(=O)c1sc(C#CC(C)(C)C)cc1NC1CCOCC1.

What is the InChIKey of 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate?

The InChIKey is ZLSDMSFRNMQOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO4S.C23H23Cl2NO4S.C17H23NO4S.C17H23NO3S.C12H15NO2S.C11H14BrNO4S/c1-24(2,3)10-7-17-14-20(21(32-17)23(29)30-4)27(16-8-11-31-12-9-16)22(28)18-6-5-15(25)13-19(18)26;1-23(2,3)9-6-16-13-19(20(31-16)22(28)29)26(15-7-10-30-11-8-15)21(27)17-5-4-14(24)12-18(17)25;1-16(2,3)9-8-11-10-12(13(23-11)14(19)21-7)18-15(20)22-17(4,5)6;1-17(2,3)8-5-13-11-14(15(22-13)16(19)20-4)18-12-6-9-21-10-7-12;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;1-11(2,3)17-10(15)13-6-5-7(12)18-8(6)9(14)16-4/h5-6,13-14,16H,8-9,11-12H2,1-4H3;4-5,12-13,15H,7-8,10-11H2,1-3H3,(H,28,29);10H,1-7H3,(H,18,20);11-12,18H,6-7,9-10H2,1-4H3;7H,13H2,1-4H3;5H,1-4H3,(H,13,15).

What are the key properties of 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate?

3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate has a molecular weight of 2207.27 g/mol, XLogP of 26.00, 16 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)-(oxan-4-yl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(oxan-4-ylamino)thiophene-2-carboxylate is sourced from PubChem (CID 162155075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).