1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone

C24H18N4O2S — CID 122186263

IUPAC1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIInChI=1S/C24H18N4O2S/c1-15(29)28-13-17(11-27-28)20-12-26-24(25)22-21(14-31-23(20)22)16-7-9-19(10-8-16)30-18-5-3-2-4-6-18/h2-14H,1H3,(H2,25,26)
InChIKeyFPKAWRSUQTWDBZ-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.86
Rot. Bonds4

About 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone

1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone (PubChem CID 122186263) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone
PubChem CID122186263
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC Name1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIInChI=1S/C24H18N4O2S/c1-15(29)28-13-17(11-27-28)20-12-26-24(25)22-21(14-31-23(20)22)16-7-9-19(10-8-16)30-18-5-3-2-4-6-18/h2-14H,1H3,(H2,25,26)
InChIKeyFPKAWRSUQTWDBZ-UHFFFAOYSA-N
XLogP5.86
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone (CID 122186263) is 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone is CC(=O)n1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1.
What is the InChIKey of 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone?
The InChIKey is FPKAWRSUQTWDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-15(29)28-13-17(11-27-28)20-12-26-24(25)22-21(14-31-23(20)22)16-7-9-19(10-8-16)30-18-5-3-2-4-6-18/h2-14H,1H3,(H2,25,26).
What are the key properties of 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone?
1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone has a molecular weight of 426.50 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 122186263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).