[(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate

C20H23NO6S — CID 9385367

IUPAC[(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
SMILESCOc1cc(C)c(CSCC(=O)O[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H23NO6S/c1-13-8-18(25-3)19(26-4)10-16(13)11-28-12-20(22)27-14(2)15-6-5-7-17(9-15)21(23)24/h5-10,14H,11-12H2,1-4H3/t14-/m0/s1
InChIKeyHCYMYNWLZZMYTK-AWEZNQCLSA-N
MW405.47 g/mol
LogP4.46
Rot. Bonds9

About [(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate

[(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate (PubChem CID 9385367) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
PubChem CID9385367
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
SMILESCOc1cc(C)c(CSCC(=O)O[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H23NO6S/c1-13-8-18(25-3)19(26-4)10-16(13)11-28-12-20(22)27-14(2)15-6-5-7-17(9-15)21(23)24/h5-10,14H,11-12H2,1-4H3/t14-/m0/s1
InChIKeyHCYMYNWLZZMYTK-AWEZNQCLSA-N
XLogP4.46
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
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

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
CID 8520673
N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 9401570
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate
CID 9060880
[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
CID 8738363
[(1R)-1-(3-nitrophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852093
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060375
[(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 8949679
1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
CID 18123561
1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate
CID 87675722
1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
CID 9356044
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
CID 46449719
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate (CID 9385367) is [(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for [(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate is COc1cc(C)c(CSCC(=O)O[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of [(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
The InChIKey is HCYMYNWLZZMYTK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-13-8-18(25-3)19(26-4)10-16(13)11-28-12-20(22)27-14(2)15-6-5-7-17(9-15)21(23)24/h5-10,14H,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of [(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
[(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate has a molecular weight of 405.47 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 9385367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).