[(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate

C22H19NO7S2 — CID 139246577

IUPAC[(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate
SMILESCC(=O)O[C@H](c1cccs1)C(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](OC(C)=O)c1cccs1
InChIInChI=1S/C22H19NO7S2/c1-13(24)29-21(17-5-3-11-31-17)19(22(30-14(2)25)18-6-4-12-32-18)20(26)15-7-9-16(10-8-15)23(27)28/h3-12,19,21-22H,1-2H3/t19?,21-,22+
InChIKeyCOGZPVARDJZPMF-XDNSSPFJSA-N
MW473.53 g/mol
LogP5.13
Rot. Bonds9

About [(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate

[(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate (PubChem CID 139246577) has the molecular formula C22H19NO7S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is [(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate.

Molecular Properties

Compound Name[(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate
PubChem CID139246577
Molecular FormulaC22H19NO7S2
Molecular Weight473.53 g/mol
Exact Mass473.06
IUPAC Name[(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate
SMILESCC(=O)O[C@H](c1cccs1)C(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](OC(C)=O)c1cccs1
InChIInChI=1S/C22H19NO7S2/c1-13(24)29-21(17-5-3-11-31-17)19(22(30-14(2)25)18-6-4-12-32-18)20(26)15-7-9-16(10-8-15)23(27)28/h3-12,19,21-22H,1-2H3/t19?,21-,22+
InChIKeyCOGZPVARDJZPMF-XDNSSPFJSA-N
XLogP5.13
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate
CID 139246576
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4-nitro-N-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)benzamide
CID 5066476
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549945
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
(2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate
CID 591456
dithiophen-2-ylmethyl-(4-nitrophenyl)diazene
CID 90915578
[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate
CID 118967919
(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
CID 130354988

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate?
The IUPAC name of [(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate (CID 139246577) is [(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate.
What is the SMILES notation for [(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate?
The canonical SMILES for [(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate is CC(=O)O[C@H](c1cccs1)C(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](OC(C)=O)c1cccs1.
What is the InChIKey of [(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate?
The InChIKey is COGZPVARDJZPMF-XDNSSPFJSA-N. The full InChI is InChI=1S/C22H19NO7S2/c1-13(24)29-21(17-5-3-11-31-17)19(22(30-14(2)25)18-6-4-12-32-18)20(26)15-7-9-16(10-8-15)23(27)28/h3-12,19,21-22H,1-2H3/t19?,21-,22+.
What are the key properties of [(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate?
[(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate has a molecular weight of 473.53 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(R)-acetyloxy(thiophen-2-yl)methyl]-3-(4-nitrophenyl)-3-oxo-1-thiophen-2-ylpropyl] acetate is sourced from PubChem (CID 139246577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).