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

C21H20FNO3S — CID 138593962

IUPACmethyl 5-acetyl-2-cyclopropyl-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C2CC2)NC(C)=C(C(C)=O)C1c1csc2c(F)cccc12
InChIInChI=1S/C21H20FNO3S/c1-10-16(11(2)24)17(14-9-27-20-13(14)5-4-6-15(20)22)18(21(25)26-3)19(23-10)12-7-8-12/h4-6,9,12,17,23H,7-8H2,1-3H3
InChIKeyADXFAWOEMUDQCO-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.43
Rot. Bonds4

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

methyl 5-acetyl-2-cyclopropyl-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593962) has the molecular formula C21H20FNO3S and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 5-acetyl-2-cyclopropyl-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-cyclopropyl-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593962
Molecular FormulaC21H20FNO3S
Molecular Weight385.46 g/mol
Exact Mass385.11
IUPAC Namemethyl 5-acetyl-2-cyclopropyl-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C2CC2)NC(C)=C(C(C)=O)C1c1csc2c(F)cccc12
InChIInChI=1S/C21H20FNO3S/c1-10-16(11(2)24)17(14-9-27-20-13(14)5-4-6-15(20)22)18(21(25)26-3)19(23-10)12-7-8-12/h4-6,9,12,17,23H,7-8H2,1-3H3
InChIKeyADXFAWOEMUDQCO-UHFFFAOYSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.43
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-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-cyclopropyl-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 138593962) is methyl 5-acetyl-2-cyclopropyl-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-cyclopropyl-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-cyclopropyl-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C2CC2)NC(C)=C(C(C)=O)C1c1csc2c(F)cccc12.
What is the InChIKey of methyl 5-acetyl-2-cyclopropyl-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ADXFAWOEMUDQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3S/c1-10-16(11(2)24)17(14-9-27-20-13(14)5-4-6-15(20)22)18(21(25)26-3)19(23-10)12-7-8-12/h4-6,9,12,17,23H,7-8H2,1-3H3.
What are the key properties of methyl 5-acetyl-2-cyclopropyl-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
methyl 5-acetyl-2-cyclopropyl-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 4.43, 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-4-(7-fluoro-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).