1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone

C14H19NO5S — CID 94327694

IUPAC1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone
SMILESCOc1ccc(C(=O)CN[C@@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C14H19NO5S/c1-19-13-4-3-10(7-14(13)20-2)12(16)8-15-11-5-6-21(17,18)9-11/h3-4,7,11,15H,5-6,8-9H2,1-2H3/t11-/m1/s1
InChIKeyNBOJJRPSKYXUAB-LLVKDONJSA-N
MW313.38 g/mol
LogP0.66
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone

1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone (PubChem CID 94327694) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone
PubChem CID94327694
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone
SMILESCOc1ccc(C(=O)CN[C@@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C14H19NO5S/c1-19-13-4-3-10(7-14(13)20-2)12(16)8-15-11-5-6-21(17,18)9-11/h3-4,7,11,15H,5-6,8-9H2,1-2H3/t11-/m1/s1
InChIKeyNBOJJRPSKYXUAB-LLVKDONJSA-N
XLogP0.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 82102039
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-3-methoxybenzamide
CID 27710236
N-(3-chloro-4-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]acetamide
CID 109001681
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501110
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
CID 46560159
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
CID 55204524
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
2-(4-acetyl-2-methoxyphenoxy)-N-[(1,1-dioxothiolan-3-yl)carbamoyl]acetamide
CID 43015894
2-(4,5-dimethoxy-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110770066
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone (CID 94327694) is 1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone is COc1ccc(C(=O)CN[C@@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone?
The InChIKey is NBOJJRPSKYXUAB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-19-13-4-3-10(7-14(13)20-2)12(16)8-15-11-5-6-21(17,18)9-11/h3-4,7,11,15H,5-6,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone?
1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone has a molecular weight of 313.38 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone is sourced from PubChem (CID 94327694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).