[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

C19H19NO6S — CID 7132329

IUPAC[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19NO6S/c1-3-25-16-8-4-14(5-9-16)19(22)13(2)26-18(21)12-27-17-10-6-15(7-11-17)20(23)24/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyJCWNFLMMAJFTCI-ZDUSSCGKSA-N
MW389.43 g/mol
LogP3.90
Rot. Bonds9

About [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132329) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132329
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19NO6S/c1-3-25-16-8-4-14(5-9-16)19(22)13(2)26-18(21)12-27-17-10-6-15(7-11-17)20(23)24/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyJCWNFLMMAJFTCI-ZDUSSCGKSA-N
XLogP3.90
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.90
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

propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132145
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476756
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770088
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132141
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132181
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 25162888
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321491
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899054
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8944054
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8943909
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 24686555

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132329) is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is CCOc1ccc(C(=O)[C@H](C)OC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is JCWNFLMMAJFTCI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-3-25-16-8-4-14(5-9-16)19(22)13(2)26-18(21)12-27-17-10-6-15(7-11-17)20(23)24/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 389.43 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).