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

C25H20F3NO3S — CID 138593803

IUPACbenzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C(F)(F)F)=C(C(=O)OCc2ccccc2)C1c1csc2ccccc12
InChIInChI=1S/C25H20F3NO3S/c1-14-20(15(2)30)21(18-13-33-19-11-7-6-10-17(18)19)22(23(29-14)25(26,27)28)24(31)32-12-16-8-4-3-5-9-16/h3-11,13,21,29H,12H2,1-2H3
InChIKeyOOSCMCCVBIWAEC-UHFFFAOYSA-N
MW471.50 g/mol
LogP6.01
Rot. Bonds5

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

benzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593803) has the molecular formula C25H20F3NO3S and a molecular weight of 471.50 g/mol. Its IUPAC name is benzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID138593803
Molecular FormulaC25H20F3NO3S
Molecular Weight471.50 g/mol
Exact Mass471.11
IUPAC Namebenzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C(F)(F)F)=C(C(=O)OCc2ccccc2)C1c1csc2ccccc12
InChIInChI=1S/C25H20F3NO3S/c1-14-20(15(2)30)21(18-13-33-19-11-7-6-10-17(18)19)22(23(29-14)25(26,27)28)24(31)32-12-16-8-4-3-5-9-16/h3-11,13,21,29H,12H2,1-2H3
InChIKeyOOSCMCCVBIWAEC-UHFFFAOYSA-N
XLogP6.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of benzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate (CID 138593803) is benzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for benzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for benzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(C)NC(C(F)(F)F)=C(C(=O)OCc2ccccc2)C1c1csc2ccccc12.
What is the InChIKey of benzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is OOSCMCCVBIWAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3S/c1-14-20(15(2)30)21(18-13-33-19-11-7-6-10-17(18)19)22(23(29-14)25(26,27)28)24(31)32-12-16-8-4-3-5-9-16/h3-11,13,21,29H,12H2,1-2H3.
What are the key properties of benzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate?
benzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 471.50 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).