tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C84H90F6N12O10S8 — CID 162232304

About tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 162232304) has the molecular formula C84H90F6N12O10S8 and a molecular weight of 1798.24 g/mol. Its IUPAC name is tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 162232304
• Molecular Formula: C84H90F6N12O10S8
• Molecular Weight: 1798.24 g/mol
• Exact Mass: 1796.46
• IUPAC Name: tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2C(F)(F)F.CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1C(F)(F)F.CC1Cc2c(sc(N)c2-c2nc3ccccc3s2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H22F3N3O3S2.C22H25N3O3S2.C20H20F3N3O2S2.C20H23N3O2S2/c1-11(29)26-18-15(19-27-13-7-5-6-8-14(13)32-19)12-9-10-28(20(30)31-21(2,3)4)17(16(12)33-18)22(23,24)25;1-12-10-14-17(11-25(12)21(27)28-22(3,4)5)30-19(23-13(2)26)18(14)20-24-15-8-6-7-9-16(15)29-20;1-19(2,3)28-18(27)26-9-8-10-13(16(24)30-14(10)15(26)20(21,22)23)17-25-11-6-4-5-7-12(11)29-17;1-11-9-12-15(10-23(11)19(24)25-20(2,3)4)26-17(21)16(12)18-22-13-7-5-6-8-14(13)27-18/h5-8,17H,9-10H2,1-4H3,(H,26,29);6-9,12H,10-11H2,1-5H3,(H,23,26);4-7,15H,8-9,24H2,1-3H3;5-8,11H,9-10,21H2,1-4H3
• InChIKey: ZVPAKGRPLUCKDF-UHFFFAOYSA-N
• XLogP: 23.34
• TPSA: 279.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 6
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.24
LogP ≤ 5	23.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 162232304) is tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC(C)N(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(=O)OC(C)(C)C)C2C(F)(F)F.CC(C)(C)OC(=O)N1CCc2c(sc(N)c2-c2nc3ccccc3s2)C1C(F)(F)F.CC1Cc2c(sc(N)c2-c2nc3ccccc3s2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is ZVPAKGRPLUCKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S2.C22H25N3O3S2.C20H20F3N3O2S2.C20H23N3O2S2/c1-11(29)26-18-15(19-27-13-7-5-6-8-14(13)32-19)12-9-10-28(20(30)31-21(2,3)4)17(16(12)33-18)22(23,24)25;1-12-10-14-17(11-25(12)21(27)28-22(3,4)5)30-19(23-13(2)26)18(14)20-24-15-8-6-7-9-16(15)29-20;1-19(2,3)28-18(27)26-9-8-10-13(16(24)30-14(10)15(26)20(21,22)23)17-25-11-6-4-5-7-12(11)29-17;1-11-9-12-15(10-23(11)19(24)25-20(2,3)4)26-17(21)16(12)18-22-13-7-5-6-8-14(13)27-18/h5-8,17H,9-10H2,1-4H3,(H,26,29);6-9,12H,10-11H2,1-5H3,(H,23,26);4-7,15H,8-9,24H2,1-3H3;5-8,11H,9-10,21H2,1-4H3.

What are the key properties of tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 1798.24 g/mol, XLogP of 23.34, 6 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 162232304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).