methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate

C23H20F3NO4S — CID 138594029

About methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate

methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 138594029) has the molecular formula C23H20F3NO4S and a molecular weight of 463.48 g/mol. Its IUPAC name is methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 138594029
• Molecular Formula: C23H20F3NO4S
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.11
• IUPAC Name: methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C2CC2)NC(C)=C(C(C)=O)C1c1csc2c(C(=O)C(F)(F)F)cccc12
• InChI: InChI=1S/C23H20F3NO4S/c1-10-16(11(2)28)17(18(22(30)31-3)19(27-10)12-7-8-12)15-9-32-20-13(15)5-4-6-14(20)21(29)23(24,25)26/h4-6,9,12,17,27H,7-8H2,1-3H3
• InChIKey: FBXHHXOOAYSKPR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate (CID 138594029) is methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C2CC2)NC(C)=C(C(C)=O)C1c1csc2c(C(=O)C(F)(F)F)cccc12.

What is the InChIKey of methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate?

The InChIKey is FBXHHXOOAYSKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO4S/c1-10-16(11(2)28)17(18(22(30)31-3)19(27-10)12-7-8-12)15-9-32-20-13(15)5-4-6-14(20)21(29)23(24,25)26/h4-6,9,12,17,27H,7-8H2,1-3H3.

What are the key properties of methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate?

methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 463.48 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(2,2,2-trifluoroacetyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138594029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).