ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate

C19H16FN3O3S — CID 38979115

IUPACethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1Cn1nc(C)c(C)c(C#N)c1=O
InChIInChI=1S/C19H16FN3O3S/c1-4-26-19(25)17-13(16-14(20)6-5-7-15(16)27-17)9-23-18(24)12(8-21)10(2)11(3)22-23/h5-7H,4,9H2,1-3H3
InChIKeyYISLJNDXMHBOGJ-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.31
Rot. Bonds4

About ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 38979115) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID38979115
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Nameethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1Cn1nc(C)c(C)c(C#N)c1=O
InChIInChI=1S/C19H16FN3O3S/c1-4-26-19(25)17-13(16-14(20)6-5-7-15(16)27-17)9-23-18(24)12(8-21)10(2)11(3)22-23/h5-7H,4,9H2,1-3H3
InChIKeyYISLJNDXMHBOGJ-UHFFFAOYSA-N
XLogP3.31
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 8994322
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 9027675
ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate
CID 17396022
ethyl 3-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 166366673
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33275841
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053
ethyl 3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 24613884
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062162
ethyl 4-fluoro-3-[(4-propanoylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7700414

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 38979115) is ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1Cn1nc(C)c(C)c(C#N)c1=O.
What is the InChIKey of ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is YISLJNDXMHBOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-4-26-19(25)17-13(16-14(20)6-5-7-15(16)27-17)9-23-18(24)12(8-21)10(2)11(3)22-23/h5-7H,4,9H2,1-3H3.
What are the key properties of ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 38979115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).