(2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide

C21H21N3O5S — CID 2088536

IUPAC(2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc2c(C)cc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)nc2c1
InChIInChI=1S/C21H21N3O5S/c1-12-9-20(22-17-11-15(28-3)6-7-16(12)17)30-13(2)21(25)23-18-10-14(24(26)27)5-8-19(18)29-4/h5-11,13H,1-4H3,(H,23,25)/t13-/m0/s1
InChIKeyDVOLDBJAYBQSHC-ZDUSSCGKSA-N
MW427.48 g/mol
LogP4.59
Rot. Bonds7

About (2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide

(2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 2088536) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID2088536
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name(2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc2c(C)cc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)nc2c1
InChIInChI=1S/C21H21N3O5S/c1-12-9-20(22-17-11-15(28-3)6-7-16(12)17)30-13(2)21(25)23-18-10-14(24(26)27)5-8-19(18)29-4/h5-11,13H,1-4H3,(H,23,25)/t13-/m0/s1
InChIKeyDVOLDBJAYBQSHC-ZDUSSCGKSA-N
XLogP4.59
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methoxydibenzofuran-3-yl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylpropanamide
CID 3926182
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18073888
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 93486233
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494
N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098044
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586033
(2R)-N-(2-methoxy-5-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 2370369
N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686154
2-(2-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24527884
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide (CID 2088536) is (2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc2c(C)cc(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)nc2c1.
What is the InChIKey of (2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is DVOLDBJAYBQSHC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-12-9-20(22-17-11-15(28-3)6-7-16(12)17)30-13(2)21(25)23-18-10-14(24(26)27)5-8-19(18)29-4/h5-11,13H,1-4H3,(H,23,25)/t13-/m0/s1.
What are the key properties of (2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
(2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 427.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 2088536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).