1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone

C26H21N5OS — CID 53469634

IUPAC1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone
SMILESNc1ncc(-c2cn[nH]c2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIInChI=1S/C26H21N5OS/c27-26-24-21(15-33-25(24)20(14-28-26)19-12-29-30-13-19)17-6-7-22-18(11-17)8-9-31(22)23(32)10-16-4-2-1-3-5-16/h1-7,11-15H,8-10H2,(H2,27,28)(H,29,30)
InChIKeyNXZHFEXEUNSRPZ-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.07
Rot. Bonds4

About 1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone

1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone (PubChem CID 53469634) has the molecular formula C26H21N5OS and a molecular weight of 451.56 g/mol. Its IUPAC name is 1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone
PubChem CID53469634
Molecular FormulaC26H21N5OS
Molecular Weight451.56 g/mol
Exact Mass451.15
IUPAC Name1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone
SMILESNc1ncc(-c2cn[nH]c2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12
InChIInChI=1S/C26H21N5OS/c27-26-24-21(15-33-25(24)20(14-28-26)19-12-29-30-13-19)17-6-7-22-18(11-17)8-9-31(22)23(32)10-16-4-2-1-3-5-16/h1-7,11-15H,8-10H2,(H2,27,28)(H,29,30)
InChIKeyNXZHFEXEUNSRPZ-UHFFFAOYSA-N
XLogP5.07
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone (CID 53469634) is 1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone is Nc1ncc(-c2cn[nH]c2)c2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12.
What is the InChIKey of 1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone?
The InChIKey is NXZHFEXEUNSRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5OS/c27-26-24-21(15-33-25(24)20(14-28-26)19-12-29-30-13-19)17-6-7-22-18(11-17)8-9-31(22)23(32)10-16-4-2-1-3-5-16/h1-7,11-15H,8-10H2,(H2,27,28)(H,29,30).
What are the key properties of 1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone?
1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone has a molecular weight of 451.56 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-amino-7-(1H-pyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone is sourced from PubChem (CID 53469634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).