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

C42H48N6O5S4 — CID 162165105

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

tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 162165105) has the molecular formula C42H48N6O5S4 and a molecular weight of 845.15 g/mol. Its IUPAC name is tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-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)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 162165105
• Molecular Formula: C42H48N6O5S4
• Molecular Weight: 845.15 g/mol
• Exact Mass: 844.26
• IUPAC Name: tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C(C)CN(C(=O)OC(C)(C)C)C2.CC1CN(C(=O)OC(C)(C)C)Cc2sc(N)c(-c3nc4ccccc4s3)c21
• InChI: InChI=1S/C22H25N3O3S2.C20H23N3O2S2/c1-12-10-25(21(27)28-22(3,4)5)11-16-17(12)18(19(30-16)23-13(2)26)20-24-14-8-6-7-9-15(14)29-20;1-11-9-23(19(24)25-20(2,3)4)10-14-15(11)16(17(21)26-14)18-22-12-7-5-6-8-13(12)27-18/h6-9,12H,10-11H2,1-5H3,(H,23,26);5-8,11H,9-10,21H2,1-4H3
• InChIKey: ZNACFATVFYQJMB-UHFFFAOYSA-N
• XLogP: 11.30
• 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	11.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-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)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 162165105) is tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-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)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-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)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C(C)CN(C(=O)OC(C)(C)C)C2.CC1CN(C(=O)OC(C)(C)C)Cc2sc(N)c(-c3nc4ccccc4s3)c21.

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

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

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

tert-butyl 2-acetamido-3-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 845.15 g/mol, XLogP of 11.30, 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-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(1,3-benzothiazol-2-yl)-4-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 162165105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).