(2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide

C19H15Cl3N2OS — CID 2420043

IUPAC(2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
SMILESCc1cc(S[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)nc2ccccc12
InChIInChI=1S/C19H15Cl3N2OS/c1-10-7-18(23-16-6-4-3-5-12(10)16)26-11(2)19(25)24-17-9-14(21)13(20)8-15(17)22/h3-9,11H,1-2H3,(H,24,25)/t11-/m0/s1
InChIKeyRKEUVDOZOQTFFI-NSHDSACASA-N
MW425.77 g/mol
LogP6.62
Rot. Bonds4

About (2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide

(2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 2420043) has the molecular formula C19H15Cl3N2OS and a molecular weight of 425.77 g/mol. Its IUPAC name is (2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
PubChem CID2420043
Molecular FormulaC19H15Cl3N2OS
Molecular Weight425.77 g/mol
Exact Mass424.00
IUPAC Name(2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
SMILESCc1cc(S[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)nc2ccccc12
InChIInChI=1S/C19H15Cl3N2OS/c1-10-7-18(23-16-6-4-3-5-12(10)16)26-11(2)19(25)24-17-9-14(21)13(20)8-15(17)22/h3-9,11H,1-2H3,(H,24,25)/t11-/m0/s1
InChIKeyRKEUVDOZOQTFFI-NSHDSACASA-N
XLogP6.62
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.77
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylquinolin-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 3557418
N-(2-methylpropyl)-2-(4-methylquinolin-2-yl)sulfanylpropanamide
CID 46621109
(2R)-2-(4-methylquinolin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 41041760
(2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 42272488
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylquinolin-2-yl)sulfanylpropanamide
CID 46301876
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2390189
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(4-methylquinolin-2-yl)sulfanylpropanamide
CID 41084416
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 2113740
N-(4-cyano-1-phenylpyrazol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylpropanamide
CID 46301764
(2S)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2378053
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2378056
N-(2-chlorophenyl)-2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanamide
CID 23611424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
The IUPAC name of (2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide (CID 2420043) is (2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
The canonical SMILES for (2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide is Cc1cc(S[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)nc2ccccc12.
What is the InChIKey of (2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
The InChIKey is RKEUVDOZOQTFFI-NSHDSACASA-N. The full InChI is InChI=1S/C19H15Cl3N2OS/c1-10-7-18(23-16-6-4-3-5-12(10)16)26-11(2)19(25)24-17-9-14(21)13(20)8-15(17)22/h3-9,11H,1-2H3,(H,24,25)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
(2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 425.77 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 2420043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).