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

C21H21NO6S — CID 9011170

IUPAC[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21NO6S/c1-27-19-9-7-17(8-10-19)21(24)28-14-20(23)22(13-16-5-3-2-4-6-16)18-11-12-29(25,26)15-18/h2-12,18H,13-15H2,1H3/t18-/m1/s1
InChIKeyFGHPJQMVYCYOCB-GOSISDBHSA-N
MW415.47 g/mol
LogP2.19
Rot. Bonds7

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

[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate (PubChem CID 9011170) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate
PubChem CID9011170
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H21NO6S/c1-27-19-9-7-17(8-10-19)21(24)28-14-20(23)22(13-16-5-3-2-4-6-16)18-11-12-29(25,26)15-18/h2-12,18H,13-15H2,1H3/t18-/m1/s1
InChIKeyFGHPJQMVYCYOCB-GOSISDBHSA-N
XLogP2.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate with MolForge

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Related Compounds

[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019711
[2-[benzyl-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644611
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea
CID 8684393
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-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872740
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8647895
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201286
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 40505774
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703051
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)-2-phenoxyacetamide
CID 3242490
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 18202925

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate?
The IUPAC name of [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate (CID 9011170) is [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate?
The canonical SMILES for [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate is COc1ccc(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-methoxybenzoate?
The InChIKey is FGHPJQMVYCYOCB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-27-19-9-7-17(8-10-19)21(24)28-14-20(23)22(13-16-5-3-2-4-6-16)18-11-12-29(25,26)15-18/h2-12,18H,13-15H2,1H3/t18-/m1/s1.
What are the key properties of [2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate?
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate has a molecular weight of 415.47 g/mol, XLogP of 2.19, 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-methoxybenzoate is sourced from PubChem (CID 9011170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).