N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide

C32H26N2O5S — CID 2307893

IUPACN-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide
SMILESCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C32H26N2O5S/c1-20-18-28(24-12-6-8-14-27(24)33(20)21(2)35)34(23-10-4-3-5-11-23)32(37)22-16-17-26-30(19-22)40(38,39)29-15-9-7-13-25(29)31(26)36/h3-17,19-20,28H,18H2,1-2H3/t20-,28-/m0/s1
InChIKeyRWDCAMLGKIBRPF-MMTVBGGISA-N
MW550.64 g/mol
LogP5.60
Rot. Bonds3

About N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide

N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide (PubChem CID 2307893) has the molecular formula C32H26N2O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide
PubChem CID2307893
Molecular FormulaC32H26N2O5S
Molecular Weight550.64 g/mol
Exact Mass550.16
IUPAC NameN-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide
SMILESCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C32H26N2O5S/c1-20-18-28(24-12-6-8-14-27(24)33(20)21(2)35)34(23-10-4-3-5-11-23)32(37)22-16-17-26-30(19-22)40(38,39)29-15-9-7-13-25(29)31(26)36/h3-17,19-20,28H,18H2,1-2H3/t20-,28-/m0/s1
InChIKeyRWDCAMLGKIBRPF-MMTVBGGISA-N
XLogP5.60
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-4-methoxy-N-phenylbenzamide
CID 2319886
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-methoxy-N-phenylbenzamide
CID 1041001
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide
CID 1421350
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-2-methyl-N-phenylpropanamide
CID 6581246
N-[(2R,4R)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-2-methyl-N-phenylpropanamide
CID 7299352
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-2-fluoro-N-phenylbenzamide
CID 1205542
N-[(2S,4R)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylfuran-2-carboxamide
CID 131726425
N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(3-nitrophenyl)benzamide
CID 1151170
4-fluoro-N-[(2R,4R)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide
CID 6555961
N-[(2R,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide
CID 1315658
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpentanamide
CID 6581067
(E)-N-[(2R,4R)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide
CID 7592871

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide?
The IUPAC name of N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide (CID 2307893) is N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide.
What is the SMILES notation for N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide?
The canonical SMILES for N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide is CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2ccccc2)C[C@@H]1C.
What is the InChIKey of N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide?
The InChIKey is RWDCAMLGKIBRPF-MMTVBGGISA-N. The full InChI is InChI=1S/C32H26N2O5S/c1-20-18-28(24-12-6-8-14-27(24)33(20)21(2)35)34(23-10-4-3-5-11-23)32(37)22-16-17-26-30(19-22)40(38,39)29-15-9-7-13-25(29)31(26)36/h3-17,19-20,28H,18H2,1-2H3/t20-,28-/m0/s1.
What are the key properties of N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide?
N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-9,10,10-trioxo-N-phenylthioxanthene-3-carboxamide is sourced from PubChem (CID 2307893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).