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

C19H18FNO3S — CID 138593707

IUPACmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CF)NC(C)=C(C(C)=O)C1c1csc2ccccc12
InChIInChI=1S/C19H18FNO3S/c1-10-16(11(2)22)17(18(19(23)24-3)14(8-20)21-10)13-9-25-15-7-5-4-6-12(13)15/h4-7,9,17,21H,8H2,1-3H3
InChIKeyMBURNDTUFVZBOC-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.85
Rot. Bonds4

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

methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593707) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593707
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Namemethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(CF)NC(C)=C(C(C)=O)C1c1csc2ccccc12
InChIInChI=1S/C19H18FNO3S/c1-10-16(11(2)22)17(18(19(23)24-3)14(8-20)21-10)13-9-25-15-7-5-4-6-12(13)15/h4-7,9,17,21H,8H2,1-3H3
InChIKeyMBURNDTUFVZBOC-UHFFFAOYSA-N
XLogP3.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.85
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)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 138593707) is methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(CF)NC(C)=C(C(C)=O)C1c1csc2ccccc12.
What is the InChIKey of methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is MBURNDTUFVZBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S/c1-10-16(11(2)22)17(18(19(23)24-3)14(8-20)21-10)13-9-25-15-7-5-4-6-12(13)15/h4-7,9,17,21H,8H2,1-3H3.
What are the key properties of methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 3.85, 4 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)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).