2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate

C40H30F6N6O11S4 — CID 163816053

About 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate

2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate (PubChem CID 163816053) has the molecular formula C40H30F6N6O11S4 and a molecular weight of 1012.97 g/mol. Its IUPAC name is 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate
• PubChem CID: 163816053
• Molecular Formula: C40H30F6N6O11S4
• Molecular Weight: 1012.97 g/mol
• Exact Mass: 1012.08
• IUPAC Name: 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate
• SMILES: O=C(Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12)OC1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O.O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12
• InChI: InChI=1S/C23H20F3N3O8S2.C17H10F3N3O3S2/c24-23(25,26)9-1-2-15-13(3-9)27-16(39-15)5-29-21(34)11-8-38-7-10(11)12(28-29)4-17(31)37-20-18(32)14(6-30)36-22(35)19(20)33;18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,7-8,14,18-20,22,30,32-33,35H,4-6H2;1-3,6-7H,4-5H2,(H,24,25)/t14-,18-,19-,20?,22-;/m1./s1
• InChIKey: NRKXIYXECBPVBP-ZUDVSKBKSA-N
• XLogP: 4.78
• TPSA: 249.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.97
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate?

The IUPAC name of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate (CID 163816053) is 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate.

What is the SMILES notation for 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate?

The canonical SMILES for 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate is O=C(Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12)OC1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O.O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12.

What is the InChIKey of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate?

The InChIKey is NRKXIYXECBPVBP-ZUDVSKBKSA-N. The full InChI is InChI=1S/C23H20F3N3O8S2.C17H10F3N3O3S2/c24-23(25,26)9-1-2-15-13(3-9)27-16(39-15)5-29-21(34)11-8-38-7-10(11)12(28-29)4-17(31)37-20-18(32)14(6-30)36-22(35)19(20)33;18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,7-8,14,18-20,22,30,32-33,35H,4-6H2;1-3,6-7H,4-5H2,(H,24,25)/t14-,18-,19-,20?,22-;/m1./s1.

What are the key properties of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate?

2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate has a molecular weight of 1012.97 g/mol, XLogP of 4.78, 10 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate is sourced from PubChem (CID 163816053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).