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

C18H14FN3O2S2 — CID 5294867

IUPAC5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-thiophen-2-yl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(F)cc2)C2=C(C1c1cccs1)S(=O)(=O)CC2
InChIInChI=1S/C18H14FN3O2S2/c19-11-3-5-12(6-4-11)22-14-7-9-26(23,24)17(14)16(13(10-20)18(22)21)15-2-1-8-25-15/h1-6,8,16H,7,9,21H2
InChIKeyQXZRDZMFFLFVQV-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.21
Rot. Bonds2

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

5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-thiophen-2-yl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 5294867) has the molecular formula C18H14FN3O2S2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-thiophen-2-yl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-thiophen-2-yl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
PubChem CID5294867
Molecular FormulaC18H14FN3O2S2
Molecular Weight387.46 g/mol
Exact Mass387.05
IUPAC Name5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-thiophen-2-yl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(F)cc2)C2=C(C1c1cccs1)S(=O)(=O)CC2
InChIInChI=1S/C18H14FN3O2S2/c19-11-3-5-12(6-4-11)22-14-7-9-26(23,24)17(14)16(13(10-20)18(22)21)15-2-1-8-25-15/h1-6,8,16H,7,9,21H2
InChIKeyQXZRDZMFFLFVQV-UHFFFAOYSA-N
XLogP3.21
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-thiophen-2-yl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 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) is 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-thiophen-2-yl-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-thiophen-2-yl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-thiophen-2-yl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile is N#CC1=C(N)N(c2ccc(F)cc2)C2=C(C1c1cccs1)S(=O)(=O)CC2.
What is the InChIKey of 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-thiophen-2-yl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is QXZRDZMFFLFVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2S2/c19-11-3-5-12(6-4-11)22-14-7-9-26(23,24)17(14)16(13(10-20)18(22)21)15-2-1-8-25-15/h1-6,8,16H,7,9,21H2.
What are the key properties of 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-thiophen-2-yl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-thiophen-2-yl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 387.46 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-fluorophenyl)-1,1-dioxo-7-thiophen-2-yl-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 5294867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).