ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate

C18H15FN2O3S — CID 169392487

IUPACethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2sccc2cc1F
InChIInChI=1S/C18H15FN2O3S/c1-3-23-18(22)15-9(2)24-17(21)12(8-20)16(15)11-7-14-10(4-5-25-14)6-13(11)19/h4-7,16H,3,21H2,1-2H3
InChIKeySZJPODWRKMFOKM-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.69
Rot. Bonds3

About ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392487) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392487
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Nameethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2sccc2cc1F
InChIInChI=1S/C18H15FN2O3S/c1-3-23-18(22)15-9(2)24-17(21)12(8-20)16(15)11-7-14-10(4-5-25-14)6-13(11)19/h4-7,16H,3,21H2,1-2H3
InChIKeySZJPODWRKMFOKM-UHFFFAOYSA-N
XLogP3.69
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-4-[5-(bromomethyl)-2-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392824
ethyl 6-amino-5-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392885
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
ethyl 6-amino-5-cyano-4-(5-fluoro-2-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391099
ethyl 6-amino-4-[2-(bromomethyl)-4-fluorophenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392820
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-5-cyano-4-(5-ethoxy-2,3-difluoro-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392842
ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391321
ethyl 6-amino-5-cyano-4-(2,6-difluoro-3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392984
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate (CID 169392487) is ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2sccc2cc1F.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is SZJPODWRKMFOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-3-23-18(22)15-9(2)24-17(21)12(8-20)16(15)11-7-14-10(4-5-25-14)6-13(11)19/h4-7,16H,3,21H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(5-fluoro-1-benzothiophen-6-yl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).