2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C20H18F3NO3S — CID 138593780

IUPAC2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OCC(F)(F)F)C1c1csc2ccccc12
InChIInChI=1S/C20H18F3NO3S/c1-10-16(12(3)25)18(14-8-28-15-7-5-4-6-13(14)15)17(11(2)24-10)19(26)27-9-20(21,22)23/h4-8,18,24H,9H2,1-3H3
InChIKeySTVRTBMZUWKPGQ-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.83
Rot. Bonds4

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

2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593780) has the molecular formula C20H18F3NO3S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593780
Molecular FormulaC20H18F3NO3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC Name2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OCC(F)(F)F)C1c1csc2ccccc12
InChIInChI=1S/C20H18F3NO3S/c1-10-16(12(3)25)18(14-8-28-15-7-5-4-6-13(14)15)17(11(2)24-10)19(26)27-9-20(21,22)23/h4-8,18,24H,9H2,1-3H3
InChIKeySTVRTBMZUWKPGQ-UHFFFAOYSA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 138593780) is 2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(C)NC(C)=C(C(=O)OCC(F)(F)F)C1c1csc2ccccc12.
What is the InChIKey of 2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is STVRTBMZUWKPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3S/c1-10-16(12(3)25)18(14-8-28-15-7-5-4-6-13(14)15)17(11(2)24-10)19(26)27-9-20(21,22)23/h4-8,18,24H,9H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 409.43 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).