methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate

C19H16F3NO3S — CID 138593755

IUPACmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(C)=O)C1c1csc2ccccc12
InChIInChI=1S/C19H16F3NO3S/c1-9-14(10(2)24)15(12-8-27-13-7-5-4-6-11(12)13)16(18(25)26-3)17(23-9)19(20,21)22/h4-8,15,23H,1-3H3
InChIKeyZHDAZGZINLKBJJ-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.44
Rot. Bonds3

About methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate

methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593755) has the molecular formula C19H16F3NO3S and a molecular weight of 395.40 g/mol. Its IUPAC name is methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID138593755
Molecular FormulaC19H16F3NO3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC Namemethyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)NC(C)=C(C(C)=O)C1c1csc2ccccc12
InChIInChI=1S/C19H16F3NO3S/c1-9-14(10(2)24)15(12-8-27-13-7-5-4-6-11(12)13)16(18(25)26-3)17(23-9)19(20,21)22/h4-8,15,23H,1-3H3
InChIKeyZHDAZGZINLKBJJ-UHFFFAOYSA-N
XLogP4.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate (CID 138593755) is methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C(F)(F)F)NC(C)=C(C(C)=O)C1c1csc2ccccc12.
What is the InChIKey of methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ZHDAZGZINLKBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3S/c1-9-14(10(2)24)15(12-8-27-13-7-5-4-6-11(12)13)16(18(25)26-3)17(23-9)19(20,21)22/h4-8,15,23H,1-3H3.
What are the key properties of methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 395.40 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).