1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone

C18H18N2O4S — CID 24556675

IUPAC1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
SMILESCOc1ccc2c(c1)CCCN2C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4S/c1-24-15-6-9-17-13(11-15)3-2-10-19(17)18(21)12-25-16-7-4-14(5-8-16)20(22)23/h4-9,11H,2-3,10,12H2,1H3
InChIKeyNETDOYSDCSWAEU-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.67
Rot. Bonds5

About 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone

1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone (PubChem CID 24556675) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
PubChem CID24556675
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
SMILESCOc1ccc2c(c1)CCCN2C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4S/c1-24-15-6-9-17-13(11-15)3-2-10-19(17)18(21)12-25-16-7-4-14(5-8-16)20(22)23/h4-9,11H,2-3,10,12H2,1H3
InChIKeyNETDOYSDCSWAEU-UHFFFAOYSA-N
XLogP3.67
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.67
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

N-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27355024
3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 43035787
2-naphthalen-2-ylsulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27355487
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(3-methyl-4-nitrophenoxy)ethanone
CID 41459030
2-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831266
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 27347855
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22782103
5-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43580051
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
2-(1-aminocyclopentyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 64679011
(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 18122068
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 27310246

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone (CID 24556675) is 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone is COc1ccc2c(c1)CCCN2C(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone?
The InChIKey is NETDOYSDCSWAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-24-15-6-9-17-13(11-15)3-2-10-19(17)18(21)12-25-16-7-4-14(5-8-16)20(22)23/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone?
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone has a molecular weight of 358.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 24556675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).