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

C21H18FN3O3S — CID 7304929

IUPAC(7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)[C@H](c3ccc(F)cc3)C3=C2CCS3(=O)=O)cc1
InChIInChI=1S/C21H18FN3O3S/c1-28-16-8-6-15(7-9-16)25-18-10-11-29(26,27)20(18)19(17(12-23)21(25)24)13-2-4-14(22)5-3-13/h2-9,19H,10-11,24H2,1H3/t19-/m0/s1
InChIKeyIRKKKRGUUYYAFO-IBGZPJMESA-N
MW411.46 g/mol
LogP3.16
Rot. Bonds3

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

(7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 7304929) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is (7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name(7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
PubChem CID7304929
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name(7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)[C@H](c3ccc(F)cc3)C3=C2CCS3(=O)=O)cc1
InChIInChI=1S/C21H18FN3O3S/c1-28-16-8-6-15(7-9-16)25-18-10-11-29(26,27)20(18)19(17(12-23)21(25)24)13-2-4-14(22)5-3-13/h2-9,19H,10-11,24H2,1H3/t19-/m0/s1
InChIKeyIRKKKRGUUYYAFO-IBGZPJMESA-N
XLogP3.16
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-phenyl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
CID 5294854
(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
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
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059
2-amino-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23903725
(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1225645
2-amino-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4006061
2-amino-4-(4-ethylphenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile;ethanol
CID 90484539
(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035437
diethyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate
CID 137332333

Frequently Asked Questions

What is the IUPAC name of (7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of (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) is (7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for (7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for (7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile is COc1ccc(N2C(N)=C(C#N)[C@H](c3ccc(F)cc3)C3=C2CCS3(=O)=O)cc1.
What is the InChIKey of (7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is IRKKKRGUUYYAFO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-28-16-8-6-15(7-9-16)25-18-10-11-29(26,27)20(18)19(17(12-23)21(25)24)13-2-4-14(22)5-3-13/h2-9,19H,10-11,24H2,1H3/t19-/m0/s1.
What are the key properties of (7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
(7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 411.46 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-amino-7-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 7304929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).