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

C22H20F3NO3S — CID 138593708

IUPACmethyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C2CC2)NC(C)=C(C(C)=O)C1c1csc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H20F3NO3S/c1-10-16(11(2)27)17(18(21(28)29-3)19(26-10)12-7-8-12)14-9-30-20-13(14)5-4-6-15(20)22(23,24)25/h4-6,9,12,17,26H,7-8H2,1-3H3
InChIKeyBMVGIRIZANJYGV-UHFFFAOYSA-N
MW435.47 g/mol
LogP5.31
Rot. Bonds4

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

methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593708) has the molecular formula C22H20F3NO3S and a molecular weight of 435.47 g/mol. Its IUPAC name is methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate
PubChem CID138593708
Molecular FormulaC22H20F3NO3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Namemethyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C2CC2)NC(C)=C(C(C)=O)C1c1csc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H20F3NO3S/c1-10-16(11(2)27)17(18(21(28)29-3)19(26-10)12-7-8-12)14-9-30-20-13(14)5-4-6-15(20)22(23,24)25/h4-6,9,12,17,26H,7-8H2,1-3H3
InChIKeyBMVGIRIZANJYGV-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate (CID 138593708) is methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C2CC2)NC(C)=C(C(C)=O)C1c1csc2c(C(F)(F)F)cccc12.
What is the InChIKey of methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BMVGIRIZANJYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3S/c1-10-16(11(2)27)17(18(21(28)29-3)19(26-10)12-7-8-12)14-9-30-20-13(14)5-4-6-15(20)22(23,24)25/h4-6,9,12,17,26H,7-8H2,1-3H3.
What are the key properties of methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate?
methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 435.47 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-cyclopropyl-6-methyl-4-[7-(trifluoromethyl)-1-benzothiophen-3-yl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).