4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile

C28H20N6OS — CID 162528662

IUPAC4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile
SMILESC=C(CN1Cc2c(-c3ccc4[nH]nc(-c5cccs5)c4c3)ccc(N)c2C1=O)c1ccnc(C#N)c1
InChIInChI=1S/C28H20N6OS/c1-16(17-8-9-31-19(11-17)13-29)14-34-15-22-20(5-6-23(30)26(22)28(34)35)18-4-7-24-21(12-18)27(33-32-24)25-3-2-10-36-25/h2-12H,1,14-15,30H2,(H,32,33)
InChIKeyGOBMSYODOFQYKL-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.48
Rot. Bonds5

About 4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile

4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile (PubChem CID 162528662) has the molecular formula C28H20N6OS and a molecular weight of 488.58 g/mol. Its IUPAC name is 4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile
PubChem CID162528662
Molecular FormulaC28H20N6OS
Molecular Weight488.58 g/mol
Exact Mass488.14
IUPAC Name4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile
SMILESC=C(CN1Cc2c(-c3ccc4[nH]nc(-c5cccs5)c4c3)ccc(N)c2C1=O)c1ccnc(C#N)c1
InChIInChI=1S/C28H20N6OS/c1-16(17-8-9-31-19(11-17)13-29)14-34-15-22-20(5-6-23(30)26(22)28(34)35)18-4-7-24-21(12-18)27(33-32-24)25-3-2-10-36-25/h2-12H,1,14-15,30H2,(H,32,33)
InChIKeyGOBMSYODOFQYKL-UHFFFAOYSA-N
XLogP5.48
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile (CID 162528662) is 4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile is C=C(CN1Cc2c(-c3ccc4[nH]nc(-c5cccs5)c4c3)ccc(N)c2C1=O)c1ccnc(C#N)c1.
What is the InChIKey of 4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile?
The InChIKey is GOBMSYODOFQYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6OS/c1-16(17-8-9-31-19(11-17)13-29)14-34-15-22-20(5-6-23(30)26(22)28(34)35)18-4-7-24-21(12-18)27(33-32-24)25-3-2-10-36-25/h2-12H,1,14-15,30H2,(H,32,33).
What are the key properties of 4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile?
4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile has a molecular weight of 488.58 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 162528662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).