6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile

C20H19N5O3S — CID 126704038

IUPAC6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile
SMILESCOc1ccc2nc(NCCCNSc3ccc([N+](=O)[O-])cc3)c(C#N)cc2c1
InChIInChI=1S/C20H19N5O3S/c1-28-17-5-8-19-14(12-17)11-15(13-21)20(24-19)22-9-2-10-23-29-18-6-3-16(4-7-18)25(26)27/h3-8,11-12,23H,2,9-10H2,1H3,(H,22,24)
InChIKeyUVCPSNQGVUIIPI-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.12
Rot. Bonds9

About 6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile

6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile (PubChem CID 126704038) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile
PubChem CID126704038
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile
SMILESCOc1ccc2nc(NCCCNSc3ccc([N+](=O)[O-])cc3)c(C#N)cc2c1
InChIInChI=1S/C20H19N5O3S/c1-28-17-5-8-19-14(12-17)11-15(13-21)20(24-19)22-9-2-10-23-29-18-6-3-16(4-7-18)25(26)27/h3-8,11-12,23H,2,9-10H2,1H3,(H,22,24)
InChIKeyUVCPSNQGVUIIPI-UHFFFAOYSA-N
XLogP4.12
TPSA113.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide
CID 44754453
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 3221729
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea
CID 3215183
N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide
CID 3288689
1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815307
6-methoxy-2-(propylamino)quinoline-3-carbaldehyde
CID 86669817
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221578
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide
CID 44754257
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate
CID 174321365
3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
CID 585373
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide
CID 43815390

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile (CID 126704038) is 6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile is COc1ccc2nc(NCCCNSc3ccc([N+](=O)[O-])cc3)c(C#N)cc2c1.
What is the InChIKey of 6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile?
The InChIKey is UVCPSNQGVUIIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-28-17-5-8-19-14(12-17)11-15(13-21)20(24-19)22-9-2-10-23-29-18-6-3-16(4-7-18)25(26)27/h3-8,11-12,23H,2,9-10H2,1H3,(H,22,24).
What are the key properties of 6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile?
6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile has a molecular weight of 409.47 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[3-[(4-nitrophenyl)sulfanylamino]propylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 126704038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).