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

C22H20FN3O3S — CID 5294856

IUPAC5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
SMILESCCOc1ccc(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2S(=O)(=O)CC3)cc1
InChIInChI=1S/C22H20FN3O3S/c1-2-29-17-9-3-14(4-10-17)20-18(13-24)22(25)26(16-7-5-15(23)6-8-16)19-11-12-30(27,28)21(19)20/h3-10,20H,2,11-12,25H2,1H3
InChIKeyCNIOBKVTDPJGNT-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.55
Rot. Bonds4

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

5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 5294856) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is 5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
PubChem CID5294856
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
SMILESCCOc1ccc(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2S(=O)(=O)CC3)cc1
InChIInChI=1S/C22H20FN3O3S/c1-2-29-17-9-3-14(4-10-17)20-18(13-24)22(25)26(16-7-5-15(23)6-8-16)19-11-12-30(27,28)21(19)20/h3-10,20H,2,11-12,25H2,1H3
InChIKeyCNIOBKVTDPJGNT-UHFFFAOYSA-N
XLogP3.55
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile (CID 5294856) is 5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile is CCOc1ccc(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2S(=O)(=O)CC3)cc1.
What is the InChIKey of 5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is CNIOBKVTDPJGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-2-29-17-9-3-14(4-10-17)20-18(13-24)22(25)26(16-7-5-15(23)6-8-16)19-11-12-30(27,28)21(19)20/h3-10,20H,2,11-12,25H2,1H3.
What are the key properties of 5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile?
5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 425.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-ethoxyphenyl)-4-(4-fluorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 5294856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).