5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile

C20H16FN3O2S — CID 5294854

IUPAC5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(F)cc2)C2=C(C1c1ccccc1)S(=O)(=O)CC2
InChIInChI=1S/C20H16FN3O2S/c21-14-6-8-15(9-7-14)24-17-10-11-27(25,26)19(17)18(16(12-22)20(24)23)13-4-2-1-3-5-13/h1-9,18H,10-11,23H2
InChIKeyXZDWWDNGFWWHNE-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.15
Rot. Bonds2

About 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile

5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 5294854) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
PubChem CID5294854
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(F)cc2)C2=C(C1c1ccccc1)S(=O)(=O)CC2
InChIInChI=1S/C20H16FN3O2S/c21-14-6-8-15(9-7-14)24-17-10-11-27(25,26)19(17)18(16(12-22)20(24)23)13-4-2-1-3-5-13/h1-9,18H,10-11,23H2
InChIKeyXZDWWDNGFWWHNE-UHFFFAOYSA-N
XLogP3.15
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
CID 7304929
5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
CID 5294856
5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-thiophen-2-yl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
CID 5294867
(7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
CID 42588886
(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1225645
(4R)-2-amino-1-(4-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249117
4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide
CID 4691345
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
(4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7123120
dimethyl 6-amino-5-cyano-1-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225
2-amino-1-(3-bromophenyl)-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3268374
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile (CID 5294854) is 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile is N#CC1=C(N)N(c2ccc(F)cc2)C2=C(C1c1ccccc1)S(=O)(=O)CC2.
What is the InChIKey of 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is XZDWWDNGFWWHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c21-14-6-8-15(9-7-14)24-17-10-11-27(25,26)19(17)18(16(12-22)20(24)23)13-4-2-1-3-5-13/h1-9,18H,10-11,23H2.
What are the key properties of 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 381.43 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 5294854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).