6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid

C50H47N17O9S5 — CID 158800902

About 6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid

6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 158800902) has the molecular formula C50H47N17O9S5 and a molecular weight of 1190.37 g/mol. Its IUPAC name is 6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 158800902
• Molecular Formula: C50H47N17O9S5
• Molecular Weight: 1190.37 g/mol
• Exact Mass: 1189.23
• IUPAC Name: 6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: COC(=O)c1ccc2nc(-n3[nH]c(CSc4nnc(C)s4)c(C)c3=O)[nH]c2c1.Cc1cc(C)nc(SCc2[nH]n(-c3ccc(C(=O)O)cn3)c(=O)c2C)n1.Cc1nnc(SCc2[nH]n(-c3nc4ccc(C(=O)O)cc4[nH]3)c(=O)c2C)s1
• InChI: InChI=1S/C17H16N6O3S2.C17H17N5O3S.C16H14N6O3S2/c1-8-13(7-27-17-21-20-9(2)28-17)22-23(14(8)24)16-18-11-5-4-10(15(25)26-3)6-12(11)19-16;1-9-6-10(2)20-17(19-9)26-8-13-11(3)15(23)22(21-13)14-5-4-12(7-18-14)16(24)25;1-7-12(6-26-16-20-19-8(2)27-16)21-22(13(7)23)15-17-10-4-3-9(14(24)25)5-11(10)18-15/h4-6,22H,7H2,1-3H3,(H,18,19);4-7,21H,8H2,1-3H3,(H,24,25);3-5,21H,6H2,1-2H3,(H,17,18)(H,24,25)
• InChIKey: ITLWLEALCIAOSX-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 361.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1190.37
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid (CID 158800902) is 6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid is COC(=O)c1ccc2nc(-n3[nH]c(CSc4nnc(C)s4)c(C)c3=O)[nH]c2c1.Cc1cc(C)nc(SCc2[nH]n(-c3ccc(C(=O)O)cn3)c(=O)c2C)n1.Cc1nnc(SCc2[nH]n(-c3nc4ccc(C(=O)O)cc4[nH]3)c(=O)c2C)s1.

What is the InChIKey of 6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is ITLWLEALCIAOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S2.C17H17N5O3S.C16H14N6O3S2/c1-8-13(7-27-17-21-20-9(2)28-17)22-23(14(8)24)16-18-11-5-4-10(15(25)26-3)6-12(11)19-16;1-9-6-10(2)20-17(19-9)26-8-13-11(3)15(23)22(21-13)14-5-4-12(7-18-14)16(24)25;1-7-12(6-26-16-20-19-8(2)27-16)21-22(13(7)23)15-17-10-4-3-9(14(24)25)5-11(10)18-15/h4-6,22H,7H2,1-3H3,(H,18,19);4-7,21H,8H2,1-3H3,(H,24,25);3-5,21H,6H2,1-2H3,(H,17,18)(H,24,25).

What are the key properties of 6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid?

6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 1190.37 g/mol, XLogP of 7.36, 15 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;methyl 2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylate;2-[4-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-oxo-1H-pyrazol-2-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158800902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).