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

C29H27N5O2S — CID 122188509

IUPAC2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESNc1ncc(-c2cnn(CC(=O)N3CCCCC3)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C29H27N5O2S/c30-29-27-25(20-9-11-23(12-10-20)36-22-7-3-1-4-8-22)19-37-28(27)24(16-31-29)21-15-32-34(17-21)18-26(35)33-13-5-2-6-14-33/h1,3-4,7-12,15-17,19H,2,5-6,13-14,18H2,(H2,30,31)
InChIKeyBAIGINCNHVLOGC-UHFFFAOYSA-N
MW509.64 g/mol
LogP6.21
Rot. Bonds6

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

2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 122188509) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID122188509
Molecular FormulaC29H27N5O2S
Molecular Weight509.64 g/mol
Exact Mass509.19
IUPAC Name2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
SMILESNc1ncc(-c2cnn(CC(=O)N3CCCCC3)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C29H27N5O2S/c30-29-27-25(20-9-11-23(12-10-20)36-22-7-3-1-4-8-22)19-37-28(27)24(16-31-29)21-15-32-34(17-21)18-26(35)33-13-5-2-6-14-33/h1,3-4,7-12,15-17,19H,2,5-6,13-14,18H2,(H2,30,31)
InChIKeyBAIGINCNHVLOGC-UHFFFAOYSA-N
XLogP6.21
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.21
H-Bond Donors ≤ 51
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]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (CID 122188509) is 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone is Nc1ncc(-c2cnn(CC(=O)N3CCCCC3)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is BAIGINCNHVLOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c30-29-27-25(20-9-11-23(12-10-20)36-22-7-3-1-4-8-22)19-37-28(27)24(16-31-29)21-15-32-34(17-21)18-26(35)33-13-5-2-6-14-33/h1,3-4,7-12,15-17,19H,2,5-6,13-14,18H2,(H2,30,31).
What are the key properties of 2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?
2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 509.64 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 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]-1-piperidin-1-ylethanone is sourced from PubChem (CID 122188509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).