1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile

C24H23N5OS — CID 15388702

IUPAC1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile
SMILESCn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C24H23N5OS/c1-27-21-3-2-17(16-25)14-20(21)18(15-23(27)30)5-8-28-9-11-29(12-10-28)24-19-6-13-31-22(19)4-7-26-24/h2-4,6-7,13-15H,5,8-12H2,1H3
InChIKeyJNAHIJNDPXPGLZ-UHFFFAOYSA-N
MW429.55 g/mol
LogP3.38
Rot. Bonds4

About 1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile

1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile (PubChem CID 15388702) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile
PubChem CID15388702
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile
SMILESCn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2cc(C#N)ccc21
InChIInChI=1S/C24H23N5OS/c1-27-21-3-2-17(16-25)14-20(21)18(15-23(27)30)5-8-28-9-11-29(12-10-28)24-19-6-13-31-22(19)4-7-26-24/h2-4,6-7,13-15H,5,8-12H2,1H3
InChIKeyJNAHIJNDPXPGLZ-UHFFFAOYSA-N
XLogP3.38
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile?
The IUPAC name of 1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile (CID 15388702) is 1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile.
What is the SMILES notation for 1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile?
The canonical SMILES for 1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile is Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2cc(C#N)ccc21.
What is the InChIKey of 1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile?
The InChIKey is JNAHIJNDPXPGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-27-21-3-2-17(16-25)14-20(21)18(15-23(27)30)5-8-28-9-11-29(12-10-28)24-19-6-13-31-22(19)4-7-26-24/h2-4,6-7,13-15H,5,8-12H2,1H3.
What are the key properties of 1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile?
1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile has a molecular weight of 429.55 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]quinoline-6-carbonitrile is sourced from PubChem (CID 15388702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).