tert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium

C21H23ClN2O2S — CID 175018932

IUPACtert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1c(-c2ccccc2)[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C21H23ClN2O2S/c1-13(24-27(26)21(2,3)4)17-18(14-9-6-5-7-10-14)23-19-15(20(17)25)11-8-12-16(19)22/h5-13,24H,1-4H3,(H,23,25)
InChIKeyLKYMFSMPFFYKAK-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium

tert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium (PubChem CID 175018932) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is tert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium
PubChem CID175018932
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Nametert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1c(-c2ccccc2)[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C21H23ClN2O2S/c1-13(24-27(26)21(2,3)4)17-18(14-9-6-5-7-10-14)23-19-15(20(17)25)11-8-12-16(19)22/h5-13,24H,1-4H3,(H,23,25)
InChIKeyLKYMFSMPFFYKAK-UHFFFAOYSA-N
XLogP4.96
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one
CID 140909765
2-amino-4-[1-(8-fluoro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 175700540
tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium
CID 175570401
2-methyl-8-phenyl-3-propan-2-yl-1H-quinolin-4-one
CID 62915508
4-chloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;4,11-dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
CID 162179481
7-chloro-3-iodo-2-methyl-1H-indole
CID 130049382
methyl 7-chloro-3-phenyl-1H-indole-2-carboxylate
CID 166475893
5-chloro-9-oxo-10H-acridine-4-carboxylic acid
CID 620439
2-[7-chloro-2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid
CID 4275640
2,3-diphenyl-1,4-dihydronaphtho[3,2-g]quinoxaline-5,6,11,12-tetrone
CID 15134072
8-methoxy-3-methyl-2-phenyl-1H-quinolin-4-one
CID 104845886
N-(5-chloro-9-oxo-10H-acridin-4-yl)formamide
CID 168651697

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium (CID 175018932) is tert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium is CC(N[S+]([O-])C(C)(C)C)c1c(-c2ccccc2)[nH]c2c(Cl)cccc2c1=O.
What is the InChIKey of tert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium?
The InChIKey is LKYMFSMPFFYKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-13(24-27(26)21(2,3)4)17-18(14-9-6-5-7-10-14)23-19-15(20(17)25)11-8-12-16(19)22/h5-13,24H,1-4H3,(H,23,25).
What are the key properties of tert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium?
tert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium has a molecular weight of 402.95 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(8-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]-oxidosulfanium is sourced from PubChem (CID 175018932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).