N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine

C21H25N3O4S2 — CID 58931471

IUPACN,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine
SMILESCCN(CC)CCCOc1cc2nccc(Sc3ccc([N+](=O)[O-])s3)c2cc1OC
InChIInChI=1S/C21H25N3O4S2/c1-4-23(5-2)11-6-12-28-18-14-16-15(13-17(18)27-3)19(9-10-22-16)29-21-8-7-20(30-21)24(25)26/h7-10,13-14H,4-6,11-12H2,1-3H3
InChIKeyWNXPBTOLVAEMEN-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.47
Rot. Bonds11

About N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine

N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine (PubChem CID 58931471) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine
PubChem CID58931471
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC NameN,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine
SMILESCCN(CC)CCCOc1cc2nccc(Sc3ccc([N+](=O)[O-])s3)c2cc1OC
InChIInChI=1S/C21H25N3O4S2/c1-4-23(5-2)11-6-12-28-18-14-16-15(13-17(18)27-3)19(9-10-22-16)29-21-8-7-20(30-21)24(25)26/h7-10,13-14H,4-6,11-12H2,1-3H3
InChIKeyWNXPBTOLVAEMEN-UHFFFAOYSA-N
XLogP5.47
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
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'}

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Related Compounds

7-(2-methoxyethoxy)-4-(5-nitrothiophen-2-yl)sulfanylquinoline
CID 141052104
N-(6,7-dimethoxyquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine
CID 86037171
5-[3-(diethylamino)propoxy]-4-methoxy-13-thia-8,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),14-heptaen-11-one
CID 46872444
4-(5-aminothiophen-2-yl)sulfanyl-7-(2-methoxyethoxy)quinolin-6-amine
CID 89363496
N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide
CID 10187343
10-bromo-2-[3-(diethylamino)propoxy]-3-methoxyquinazolino[4,3-b]quinazolin-8-one
CID 141212925
[2-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone
CID 87592843
7-ethoxy-6-methoxy-N,N-dimethylquinolin-4-amine
CID 58208321
N,N-diethyl-2-(3-methoxy-2-nitrophenoxy)ethanamine
CID 142721434
2-[3-(diethylamino)propoxy]-5-nitroaniline
CID 39222496
3-(6-methoxyquinolin-7-yl)oxy-N,N-dimethylpropan-1-amine
CID 76540190
7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine
CID 155514346

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine?
The IUPAC name of N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine (CID 58931471) is N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine?
The canonical SMILES for N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine is CCN(CC)CCCOc1cc2nccc(Sc3ccc([N+](=O)[O-])s3)c2cc1OC.
What is the InChIKey of N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine?
The InChIKey is WNXPBTOLVAEMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-4-23(5-2)11-6-12-28-18-14-16-15(13-17(18)27-3)19(9-10-22-16)29-21-8-7-20(30-21)24(25)26/h7-10,13-14H,4-6,11-12H2,1-3H3.
What are the key properties of N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine?
N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine has a molecular weight of 447.58 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine is sourced from PubChem (CID 58931471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).