dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate

C19H19NO6S — CID 18968887

IUPACdimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Sc1ccccc1N)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO6S/c1-23-18(21)16(19(22)24-2)17(27-15-6-4-3-5-12(15)20)11-7-8-13-14(9-11)26-10-25-13/h3-9,16-17H,10,20H2,1-2H3
InChIKeyDCEGKGOIWZMGTG-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.79
Rot. Bonds6

About dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate

dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate (PubChem CID 18968887) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate
PubChem CID18968887
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Namedimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Sc1ccccc1N)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO6S/c1-23-18(21)16(19(22)24-2)17(27-15-6-4-3-5-12(15)20)11-7-8-13-14(9-11)26-10-25-13/h3-9,16-17H,10,20H2,1-2H3
InChIKeyDCEGKGOIWZMGTG-UHFFFAOYSA-N
XLogP2.79
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate 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

methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate
CID 117035578
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 102399191
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 14529286
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroacetate
CID 105426445
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
CID 79391404

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate (CID 18968887) is dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate is COC(=O)C(C(=O)OC)C(Sc1ccccc1N)c1ccc2c(c1)OCO2.
What is the InChIKey of dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate?
The InChIKey is DCEGKGOIWZMGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-23-18(21)16(19(22)24-2)17(27-15-6-4-3-5-12(15)20)11-7-8-13-14(9-11)26-10-25-13/h3-9,16-17H,10,20H2,1-2H3.
What are the key properties of dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate?
dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate has a molecular weight of 389.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate is sourced from PubChem (CID 18968887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).