(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone

C22H20N2O4S — CID 19500836

IUPAC(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1ccc2c(c1)CCCN2C(=O)c1cc(COc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C22H20N2O4S/c1-15-4-9-20-17(11-15)3-2-10-23(20)22(25)21-12-16(14-29-21)13-28-19-7-5-18(6-8-19)24(26)27/h4-9,11-12,14H,2-3,10,13H2,1H3
InChIKeyVEWSJOYACYODTQ-UHFFFAOYSA-N
MW408.48 g/mol
LogP5.14
Rot. Bonds5

About (6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone

(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19500836) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
PubChem CID19500836
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1ccc2c(c1)CCCN2C(=O)c1cc(COc2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C22H20N2O4S/c1-15-4-9-20-17(11-15)3-2-10-23(20)22(25)21-12-16(14-29-21)13-28-19-7-5-18(6-8-19)24(26)27/h4-9,11-12,14H,2-3,10,13H2,1H3
InChIKeyVEWSJOYACYODTQ-UHFFFAOYSA-N
XLogP5.14
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-benzodioxol-5-yloxymethyl)thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19484408
[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19488632
N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19500834
(4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19497037
N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19500840
[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19494531
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
CID 19496839
(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 895005
(2,5-dimethylfuran-3-yl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 27212095
ethyl 4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzoate
CID 24526608
[4-[(4-methoxyphenoxy)methyl]thiophen-2-yl]-pyrrolidin-1-ylmethanone
CID 19499165
2-(4-fluorophenoxy)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 112762093

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone?
The IUPAC name of (6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone (CID 19500836) is (6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for (6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone?
The canonical SMILES for (6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone is Cc1ccc2c(c1)CCCN2C(=O)c1cc(COc2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of (6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone?
The InChIKey is VEWSJOYACYODTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-15-4-9-20-17(11-15)3-2-10-23(20)22(25)21-12-16(14-29-21)13-28-19-7-5-18(6-8-19)24(26)27/h4-9,11-12,14H,2-3,10,13H2,1H3.
What are the key properties of (6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone?
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 408.48 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19500836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).