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

C39H42N6O4S4 — CID 158988254

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

tert-butyl 2-acetamido-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide (PubChem CID 158988254) has the molecular formula C39H42N6O4S4 and a molecular weight of 787.07 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;N-[3-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide.

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;N-[3-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
• PubChem CID: 158988254
• Molecular Formula: C39H42N6O4S4
• Molecular Weight: 787.07 g/mol
• Exact Mass: 786.22
• 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;N-[3-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
• SMILES: CC(=O)Nc1sc2c(c1-c1nc3ccc(C)cc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccc(C)cc3s1)CCNC2
• InChI: InChI=1S/C22H25N3O3S2.C17H17N3OS2/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;1-9-3-4-12-13(7-9)22-17(20-12)15-11-5-6-18-8-14(11)23-16(15)19-10(2)21/h6-7,10H,8-9,11H2,1-5H3,(H,23,26);3-4,7,18H,5-6,8H2,1-2H3,(H,19,21)
• InChIKey: JPVNZSKIXJWKOA-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.07
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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;N-[3-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide?

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;N-[3-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide (CID 158988254) is tert-butyl 2-acetamido-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide.

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;N-[3-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide?

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;N-[3-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide is CC(=O)Nc1sc2c(c1-c1nc3ccc(C)cc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccc(C)cc3s1)CCNC2.

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;N-[3-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide?

The InChIKey is JPVNZSKIXJWKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2.C17H17N3OS2/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;1-9-3-4-12-13(7-9)22-17(20-12)15-11-5-6-18-8-14(11)23-16(15)19-10(2)21/h6-7,10H,8-9,11H2,1-5H3,(H,23,26);3-4,7,18H,5-6,8H2,1-2H3,(H,19,21).

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;N-[3-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide?

tert-butyl 2-acetamido-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide has a molecular weight of 787.07 g/mol, XLogP of 9.52, 4 rotatable bonds, 3 hydrogen bond donors, and 11 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;N-[3-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide is sourced from PubChem (CID 158988254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).