2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile

C20H19N5O2S — CID 133310486

IUPAC2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile
SMILESCC(CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1)N1CCc2sccc2C1
InChIInChI=1S/C20H19N5O2S/c1-13(24-6-4-19-14(12-24)5-7-28-19)11-22-20-8-15(10-21)17-9-16(25(26)27)2-3-18(17)23-20/h2-3,5,7-9,13H,4,6,11-12H2,1H3,(H,22,23)
InChIKeyHOIFDFYVABRGJJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.93
Rot. Bonds5

About 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile

2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133310486) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile
PubChem CID133310486
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile
SMILESCC(CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1)N1CCc2sccc2C1
InChIInChI=1S/C20H19N5O2S/c1-13(24-6-4-19-14(12-24)5-7-28-19)11-22-20-8-15(10-21)17-9-16(25(26)27)2-3-18(17)23-20/h2-3,5,7-9,13H,4,6,11-12H2,1H3,(H,22,23)
InChIKeyHOIFDFYVABRGJJ-UHFFFAOYSA-N
XLogP3.93
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 133396705
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile
CID 133310462
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133310478
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile
CID 133319514
methyl 6-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-2-methylpyridine-3-carboxylate
CID 133418535
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile
CID 133310476
N-[(2R)-2-(4-ethylpiperazin-1-yl)propyl]-6-nitroquinolin-2-amine
CID 97221261
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile (CID 133310486) is 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile is CC(CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1)N1CCc2sccc2C1.
What is the InChIKey of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is HOIFDFYVABRGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13(24-6-4-19-14(12-24)5-7-28-19)11-22-20-8-15(10-21)17-9-16(25(26)27)2-3-18(17)23-20/h2-3,5,7-9,13H,4,6,11-12H2,1H3,(H,22,23).
What are the key properties of 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile?
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 393.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133310486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).