N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide

C20H20N2O6S — CID 8647895

IUPACN-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O6S/c1-15-11-18(7-8-19(15)22(24)25)28-13-20(23)21(12-16-5-3-2-4-6-16)17-9-10-29(26,27)14-17/h2-11,17H,12-14H2,1H3/t17-/m0/s1
InChIKeyZNQDBJGGTZCRHQ-KRWDZBQOSA-N
MW416.46 g/mol
LogP2.62
Rot. Bonds7

About N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide

N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (PubChem CID 8647895) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
PubChem CID8647895
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O6S/c1-15-11-18(7-8-19(15)22(24)25)28-13-20(23)21(12-16-5-3-2-4-6-16)17-9-10-29(26,27)14-17/h2-11,17H,12-14H2,1H3/t17-/m0/s1
InChIKeyZNQDBJGGTZCRHQ-KRWDZBQOSA-N
XLogP2.62
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8648835
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011170
N-benzyl-2-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 93478726
[2-[benzyl-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644611
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 9380986
N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8647928
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019711
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 3342959
N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide
CID 48845505
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
2-(3-methyl-4-nitrophenoxy)-1-(2-methylphenyl)ethanone
CID 60973116

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (CID 8647895) is N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide is Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The InChIKey is ZNQDBJGGTZCRHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-15-11-18(7-8-19(15)22(24)25)28-13-20(23)21(12-16-5-3-2-4-6-16)17-9-10-29(26,27)14-17/h2-11,17H,12-14H2,1H3/t17-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide has a molecular weight of 416.46 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 8647895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).