(2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide

C20H19N3O3S — CID 7743647

IUPAC(2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCc1cc(S[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])nc2c(C)cccc12
InChIInChI=1S/C20H19N3O3S/c1-12-7-6-8-15-13(2)11-18(22-19(12)15)27-14(3)20(24)21-16-9-4-5-10-17(16)23(25)26/h4-11,14H,1-3H3,(H,21,24)/t14-/m0/s1
InChIKeyMRPWLNNIMWXVBE-AWEZNQCLSA-N
MW381.46 g/mol
LogP4.88
Rot. Bonds5

About (2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide

(2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide (PubChem CID 7743647) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
PubChem CID7743647
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
SMILESCc1cc(S[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])nc2c(C)cccc12
InChIInChI=1S/C20H19N3O3S/c1-12-7-6-8-15-13(2)11-18(22-19(12)15)27-14(3)20(24)21-16-9-4-5-10-17(16)23(25)26/h4-11,14H,1-3H3,(H,21,24)/t14-/m0/s1
InChIKeyMRPWLNNIMWXVBE-AWEZNQCLSA-N
XLogP4.88
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
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

(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8952780
(2S)-N-(4-acetamidophenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 7363693
(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 9456586
(2R)-N-(3-acetylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 7363698
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 7363756
N-(4-cyano-1-methylpyrazol-5-yl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 46301929
(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 42345164
(2R)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 7743634
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 46302049
2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 4821234
(2S)-2-naphthalen-2-ylsulfanyl-N-(2-nitrophenyl)propanamide
CID 7793144
N-(3,4-dimethoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 46301952

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide (CID 7743647) is (2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide is Cc1cc(S[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])nc2c(C)cccc12.
What is the InChIKey of (2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
The InChIKey is MRPWLNNIMWXVBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12-7-6-8-15-13(2)11-18(22-19(12)15)27-14(3)20(24)21-16-9-4-5-10-17(16)23(25)26/h4-11,14H,1-3H3,(H,21,24)/t14-/m0/s1.
What are the key properties of (2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide?
(2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide has a molecular weight of 381.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 7743647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).