7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine

C29H22N4OS — CID 122186259

IUPAC7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine
SMILESNc1ncc(-c2cnn(Cc3ccccc3)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C29H22N4OS/c30-29-27-26(21-11-13-24(14-12-21)34-23-9-5-2-6-10-23)19-35-28(27)25(16-31-29)22-15-32-33(18-22)17-20-7-3-1-4-8-20/h1-16,18-19H,17H2,(H2,30,31)
InChIKeyNNPUECGMRJVAJQ-UHFFFAOYSA-N
MW474.59 g/mol
LogP7.25
Rot. Bonds6

About 7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine

7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine (PubChem CID 122186259) has the molecular formula C29H22N4OS and a molecular weight of 474.59 g/mol. Its IUPAC name is 7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Name7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine
PubChem CID122186259
Molecular FormulaC29H22N4OS
Molecular Weight474.59 g/mol
Exact Mass474.15
IUPAC Name7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine
SMILESNc1ncc(-c2cnn(Cc3ccccc3)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C29H22N4OS/c30-29-27-26(21-11-13-24(14-12-21)34-23-9-5-2-6-10-23)19-35-28(27)25(16-31-29)22-15-32-33(18-22)17-20-7-3-1-4-8-20/h1-16,18-19H,17H2,(H2,30,31)
InChIKeyNNPUECGMRJVAJQ-UHFFFAOYSA-N
XLogP7.25
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine?
The IUPAC name of 7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine (CID 122186259) is 7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine.
What is the SMILES notation for 7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine?
The canonical SMILES for 7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine is Nc1ncc(-c2cnn(Cc3ccccc3)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine?
The InChIKey is NNPUECGMRJVAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4OS/c30-29-27-26(21-11-13-24(14-12-21)34-23-9-5-2-6-10-23)19-35-28(27)25(16-31-29)22-15-32-33(18-22)17-20-7-3-1-4-8-20/h1-16,18-19H,17H2,(H2,30,31).
What are the key properties of 7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine?
7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine has a molecular weight of 474.59 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzylpyrazol-4-yl)-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-4-amine is sourced from PubChem (CID 122186259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).