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

C25H20N4O2S — CID 122188512

IUPAC1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIInChI=1S/C25H20N4O2S/c1-16(30)13-29-14-18(11-28-29)21-12-27-25(26)23-22(15-32-24(21)23)17-7-9-20(10-8-17)31-19-5-3-2-4-6-19/h2-12,14-15H,13H2,1H3,(H2,26,27)
InChIKeyXTDVBIQBXDJOAH-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.79
Rot. Bonds6

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

1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]propan-2-one (PubChem CID 122188512) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]propan-2-one
PubChem CID122188512
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]propan-2-one
SMILESCC(=O)Cn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIInChI=1S/C25H20N4O2S/c1-16(30)13-29-14-18(11-28-29)21-12-27-25(26)23-22(15-32-24(21)23)17-7-9-20(10-8-17)31-19-5-3-2-4-6-19/h2-12,14-15H,13H2,1H3,(H2,26,27)
InChIKeyXTDVBIQBXDJOAH-UHFFFAOYSA-N
XLogP5.79
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.79
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]propan-2-one?
The IUPAC name of 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]propan-2-one (CID 122188512) is 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]propan-2-one is CC(=O)Cn1cc(-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]propan-2-one?
The InChIKey is XTDVBIQBXDJOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-16(30)13-29-14-18(11-28-29)21-12-27-25(26)23-22(15-32-24(21)23)17-7-9-20(10-8-17)31-19-5-3-2-4-6-19/h2-12,14-15H,13H2,1H3,(H2,26,27).
What are the key properties of 1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]propan-2-one?
1-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]propan-2-one has a molecular weight of 440.53 g/mol, XLogP of 5.79, 6 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]propan-2-one is sourced from PubChem (CID 122188512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).