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

C25H21N5O2S — CID 122186261

IUPAC2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIInChI=1S/C25H21N5O2S/c1-27-22(31)14-30-13-17(11-29-30)20-12-28-25(26)23-21(15-33-24(20)23)16-7-9-19(10-8-16)32-18-5-3-2-4-6-18/h2-13,15H,14H2,1H3,(H2,26,28)(H,27,31)
InChIKeyVRWXMNHRCGQXDD-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.95
Rot. Bonds6

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

2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide (PubChem CID 122186261) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide
PubChem CID122186261
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1
InChIInChI=1S/C25H21N5O2S/c1-27-22(31)14-30-13-17(11-29-30)20-12-28-25(26)23-21(15-33-24(20)23)16-7-9-19(10-8-16)32-18-5-3-2-4-6-18/h2-13,15H,14H2,1H3,(H2,26,28)(H,27,31)
InChIKeyVRWXMNHRCGQXDD-UHFFFAOYSA-N
XLogP4.95
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide (CID 122186261) is 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(-c2cnc(N)c3c(-c4ccc(Oc5ccccc5)cc4)csc23)cn1.
What is the InChIKey of 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide?
The InChIKey is VRWXMNHRCGQXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-27-22(31)14-30-13-17(11-29-30)20-12-28-25(26)23-21(15-33-24(20)23)16-7-9-19(10-8-16)32-18-5-3-2-4-6-18/h2-13,15H,14H2,1H3,(H2,26,28)(H,27,31).
What are the key properties of 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide?
2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 455.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 122186261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).