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

C42H48N6O5S4 — CID 159755619

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

tert-butyl 2-acetamido-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 159755619) has the molecular formula C42H48N6O5S4 and a molecular weight of 845.15 g/mol. Its IUPAC name is tert-butyl 2-acetamido-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-acetamido-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 159755619
• Molecular Formula: C42H48N6O5S4
• Molecular Weight: 845.15 g/mol
• Exact Mass: 844.26
• IUPAC Name: tert-butyl 2-acetamido-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(=O)Nc1sc2c(c1-c1nc3ccc(C)cc3s1)CCN(C(=O)OC(C)(C)C)C2.Cc1ccc2nc(-c3c(N)sc4c3CCN(C(=O)OC(C)(C)C)C4)sc2c1
• InChI: InChI=1S/C22H25N3O3S2.C20H23N3O2S2/c1-12-6-7-15-16(10-12)29-20(24-15)18-14-8-9-25(21(27)28-22(3,4)5)11-17(14)30-19(18)23-13(2)26;1-11-5-6-13-14(9-11)27-18(22-13)16-12-7-8-23(10-15(12)26-17(16)21)19(24)25-20(2,3)4/h6-7,10H,8-9,11H2,1-5H3,(H,23,26);5-6,9H,7-8,10,21H2,1-4H3
• InChIKey: NEFIRFSLFCAJHD-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 139.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.15
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-acetamido-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 159755619) is tert-butyl 2-acetamido-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for tert-butyl 2-acetamido-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(=O)Nc1sc2c(c1-c1nc3ccc(C)cc3s1)CCN(C(=O)OC(C)(C)C)C2.Cc1ccc2nc(-c3c(N)sc4c3CCN(C(=O)OC(C)(C)C)C4)sc2c1.

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

The InChIKey is NEFIRFSLFCAJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2.C20H23N3O2S2/c1-12-6-7-15-16(10-12)29-20(24-15)18-14-8-9-25(21(27)28-22(3,4)5)11-17(14)30-19(18)23-13(2)26;1-11-5-6-13-14(9-11)27-18(22-13)16-12-7-8-23(10-15(12)26-17(16)21)19(24)25-20(2,3)4/h6-7,10H,8-9,11H2,1-5H3,(H,23,26);5-6,9H,7-8,10,21H2,1-4H3.

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

tert-butyl 2-acetamido-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 845.15 g/mol, XLogP of 10.79, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-acetamido-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 159755619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).