N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate

C36H36F4N6O4S4 — CID 158839424

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate (PubChem CID 158839424) has the molecular formula C36H36F4N6O4S4 and a molecular weight of 821.99 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate
• PubChem CID: 158839424
• Molecular Formula: C36H36F4N6O4S4
• Molecular Weight: 821.99 g/mol
• Exact Mass: 821.17
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate
• SMILES: CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[NH2+]C2.O=C([O-])C(F)(F)F.[2H]CF
• InChI: InChI=1S/C17H17N3OS2.C16H15N3OS2.C2HF3O2.CH3F/c1-10(21)18-16-15(11-7-8-20(2)9-14(11)23-16)17-19-12-5-3-4-6-13(12)22-17;1-9(20)18-15-14(10-6-7-17-8-13(10)22-15)16-19-11-4-2-3-5-12(11)21-16;3-2(4,5)1(6)7;1-2/h3-6H,7-9H2,1-2H3,(H,18,21);2-5,17H,6-8H2,1H3,(H,18,20);(H,6,7);1H3/i;;;1D
• InChIKey: ABTUDUNPSAMTKI-PBJKEDEQSA-N
• XLogP: 6.46
• TPSA: 143.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.99
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate (CID 158839424) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate is CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[NH2+]C2.O=C([O-])C(F)(F)F.[2H]CF.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate?

The InChIKey is ABTUDUNPSAMTKI-PBJKEDEQSA-N. The full InChI is InChI=1S/C17H17N3OS2.C16H15N3OS2.C2HF3O2.CH3F/c1-10(21)18-16-15(11-7-8-20(2)9-14(11)23-16)17-19-12-5-3-4-6-13(12)22-17;1-9(20)18-15-14(10-6-7-17-8-13(10)22-15)16-19-11-4-2-3-5-12(11)21-16;3-2(4,5)1(6)7;1-2/h3-6H,7-9H2,1-2H3,(H,18,21);2-5,17H,6-8H2,1H3,(H,18,20);(H,6,7);1H3/i;;;1D.

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate?

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate has a molecular weight of 821.99 g/mol, XLogP of 6.46, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]acetamide;deuterio(fluoro)methane;2,2,2-trifluoroacetate is sourced from PubChem (CID 158839424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).