4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile

C24H22N6OS — CID 44578755

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCNCC4)cc23)ccc2[nH]ccc12
InChIInChI=1S/C24H22N6OS/c1-15-18-6-7-27-21(18)4-3-20(15)29-23-16(13-25)14-28-24-19(23)12-17(32-24)2-5-22(31)30-10-8-26-9-11-30/h2-7,12,14,26-27H,8-11H2,1H3,(H,28,29)/b5-2+
InChIKeyRTQPLZRMXYMSIQ-GORDUTHDSA-N
MW442.55 g/mol
LogP4.15
Rot. Bonds4

About 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile

4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 44578755) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID44578755
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCNCC4)cc23)ccc2[nH]ccc12
InChIInChI=1S/C24H22N6OS/c1-15-18-6-7-27-21(18)4-3-20(15)29-23-16(13-25)14-28-24-19(23)12-17(32-24)2-5-22(31)30-10-8-26-9-11-30/h2-7,12,14,26-27H,8-11H2,1H3,(H,28,29)/b5-2+
InChIKeyRTQPLZRMXYMSIQ-GORDUTHDSA-N
XLogP4.15
TPSA96.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile (CID 44578755) is 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile is Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCNCC4)cc23)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is RTQPLZRMXYMSIQ-GORDUTHDSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-15-18-6-7-27-21(18)4-3-20(15)29-23-16(13-25)14-28-24-19(23)12-17(32-24)2-5-22(31)30-10-8-26-9-11-30/h2-7,12,14,26-27H,8-11H2,1H3,(H,28,29)/b5-2+.
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 442.55 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-oxo-3-piperazin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 44578755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).