[2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C18H17NO5S — CID 7862108

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCSc1ccccc1NC(=O)COC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H17NO5S/c1-25-16-9-5-2-6-12(16)19-17(20)11-23-18(21)15-10-22-13-7-3-4-8-14(13)24-15/h2-9,15H,10-11H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeySTANQPOZQNYPQI-HNNXBMFYSA-N
MW359.40 g/mol
LogP2.73
Rot. Bonds5

About [2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7862108) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7862108
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCSc1ccccc1NC(=O)COC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H17NO5S/c1-25-16-9-5-2-6-12(16)19-17(20)11-23-18(21)15-10-22-13-7-3-4-8-14(13)24-15/h2-9,15H,10-11H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeySTANQPOZQNYPQI-HNNXBMFYSA-N
XLogP2.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate 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-(2-acetylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614598
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4153038
[2-(2-cyanoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614769
[2-(3-methylsulfanylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862173
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823102
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614754
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317684
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614759
[2-(2,6-diethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317731
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4203490

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7862108) is [2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CSc1ccccc1NC(=O)COC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is STANQPOZQNYPQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-25-16-9-5-2-6-12(16)19-17(20)11-23-18(21)15-10-22-13-7-3-4-8-14(13)24-15/h2-9,15H,10-11H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7862108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).