[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate

C21H19NO6S — CID 9019711

IUPAC[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H19NO6S/c23-13-17-6-8-18(9-7-17)21(25)28-14-20(24)22(12-16-4-2-1-3-5-16)19-10-11-29(26,27)15-19/h1-11,13,19H,12,14-15H2/t19-/m1/s1
InChIKeyLJHMSFWUQXFRIL-LJQANCHMSA-N
MW413.45 g/mol
LogP2.00
Rot. Bonds7

About [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate

[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate (PubChem CID 9019711) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate
PubChem CID9019711
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H19NO6S/c23-13-17-6-8-18(9-7-17)21(25)28-14-20(24)22(12-16-4-2-1-3-5-16)19-10-11-29(26,27)15-19/h1-11,13,19H,12,14-15H2/t19-/m1/s1
InChIKeyLJHMSFWUQXFRIL-LJQANCHMSA-N
XLogP2.00
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011170
[2-[benzyl-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644611
N-benzyl-2-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 93478726
[2-(N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 4-ethylbenzoate
CID 8014856
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7783654
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8648835
[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535771
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886272
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8647895
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea
CID 8790363
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018452
[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2531997

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate (CID 9019711) is [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate is O=Cc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate?
The InChIKey is LJHMSFWUQXFRIL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19NO6S/c23-13-17-6-8-18(9-7-17)21(25)28-14-20(24)22(12-16-4-2-1-3-5-16)19-10-11-29(26,27)15-19/h1-11,13,19H,12,14-15H2/t19-/m1/s1.
What are the key properties of [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate?
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate has a molecular weight of 413.45 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 9019711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).