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

C41H48N8O4S4 — CID 162226762

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

tert-butyl 2-acetamido-3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide (PubChem CID 162226762) has the molecular formula C41H48N8O4S4 and a molecular weight of 845.15 g/mol. Its IUPAC name is tert-butyl 2-acetamido-3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-[5-(dimethylamino)-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-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
• PubChem CID: 162226762
• Molecular Formula: C41H48N8O4S4
• Molecular Weight: 845.15 g/mol
• Exact Mass: 844.27
• IUPAC Name: tert-butyl 2-acetamido-3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide
• SMILES: CC(=O)Nc1sc2c(c1-c1nc3cc(N(C)C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3cc(N(C)C)ccc3s1)CCNC2
• InChI: InChI=1S/C23H28N4O3S2.C18H20N4OS2/c1-13(28)24-20-19(21-25-16-11-14(26(5)6)7-8-17(16)31-21)15-9-10-27(12-18(15)32-20)22(29)30-23(2,3)4;1-10(23)20-17-16(12-6-7-19-9-15(12)25-17)18-21-13-8-11(22(2)3)4-5-14(13)24-18/h7-8,11H,9-10,12H2,1-6H3,(H,24,28);4-5,8,19H,6-7,9H2,1-3H3,(H,20,23)
• InChIKey: ZUWGIYDIDVIAEJ-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.15
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetamido-3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-[5-(dimethylamino)-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-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide (CID 162226762) is tert-butyl 2-acetamido-3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-[5-(dimethylamino)-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-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-[5-(dimethylamino)-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-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide is CC(=O)Nc1sc2c(c1-c1nc3cc(N(C)C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(=O)Nc1sc2c(c1-c1nc3cc(N(C)C)ccc3s1)CCNC2.

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

The InChIKey is ZUWGIYDIDVIAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2.C18H20N4OS2/c1-13(28)24-20-19(21-25-16-11-14(26(5)6)7-8-17(16)31-21)15-9-10-27(12-18(15)32-20)22(29)30-23(2,3)4;1-10(23)20-17-16(12-6-7-19-9-15(12)25-17)18-21-13-8-11(22(2)3)4-5-14(13)24-18/h7-8,11H,9-10,12H2,1-6H3,(H,24,28);4-5,8,19H,6-7,9H2,1-3H3,(H,20,23).

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

tert-butyl 2-acetamido-3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide has a molecular weight of 845.15 g/mol, XLogP of 9.04, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-acetamido-3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-[5-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide is sourced from PubChem (CID 162226762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).