methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H26F3N3O3S2 — CID 26869815

About methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 26869815) has the molecular formula C24H26F3N3O3S2 and a molecular weight of 525.62 g/mol. Its IUPAC name is methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 26869815
• Molecular Formula: C24H26F3N3O3S2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.14
• IUPAC Name: methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2sc3nc(C(F)(F)F)cc(C)c3c2N)sc2c1CC[C@@H](C(C)(C)C)C2
• InChI: InChI=1S/C24H26F3N3O3S2/c1-10-8-14(24(25,26)27)29-20-15(10)17(28)18(35-20)19(31)30-21-16(22(32)33-5)12-7-6-11(23(2,3)4)9-13(12)34-21/h8,11H,6-7,9,28H2,1-5H3,(H,30,31)/t11-/m1/s1
• InChIKey: AGODCUPXKWJULM-LLVKDONJSA-N
• XLogP: 6.46
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 26869815) is methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2sc3nc(C(F)(F)F)cc(C)c3c2N)sc2c1CC[C@@H](C(C)(C)C)C2.

What is the InChIKey of methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is AGODCUPXKWJULM-LLVKDONJSA-N. The full InChI is InChI=1S/C24H26F3N3O3S2/c1-10-8-14(24(25,26)27)29-20-15(10)17(28)18(35-20)19(31)30-21-16(22(32)33-5)12-7-6-11(23(2,3)4)9-13(12)34-21/h8,11H,6-7,9,28H2,1-5H3,(H,30,31)/t11-/m1/s1.

What are the key properties of methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 525.62 g/mol, XLogP of 6.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-2-[[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 26869815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).