methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate

C14H20N2O4S — CID 43618014

IUPACmethyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate
SMILESCOC(=O)CSCCCC(=O)Nc1cc(N)ccc1OC
InChIInChI=1S/C14H20N2O4S/c1-19-12-6-5-10(15)8-11(12)16-13(17)4-3-7-21-9-14(18)20-2/h5-6,8H,3-4,7,9,15H2,1-2H3,(H,16,17)
InChIKeyLHIJCPHBKNLYCS-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.90
Rot. Bonds8

About methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate

methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate (PubChem CID 43618014) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate
PubChem CID43618014
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate
SMILESCOC(=O)CSCCCC(=O)Nc1cc(N)ccc1OC
InChIInChI=1S/C14H20N2O4S/c1-19-12-6-5-10(15)8-11(12)16-13(17)4-3-7-21-9-14(18)20-2/h5-6,8H,3-4,7,9,15H2,1-2H3,(H,16,17)
InChIKeyLHIJCPHBKNLYCS-UHFFFAOYSA-N
XLogP1.90
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate 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

N-(5-amino-2-methoxyphenyl)-4-(2-hydroxyethylsulfanyl)butanamide
CID 43617487
N-(5-amino-2-methoxyphenyl)-4-(2-methoxyethylsulfanyl)butanamide
CID 43446037
methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate
CID 43617946
ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate
CID 43618313
N-(5-amino-2-methoxyphenyl)-4-[methyl(2-methylsulfanylethyl)amino]butanamide
CID 115985299
N-(5-amino-2-methoxyphenyl)-4-[methyl(propan-2-yl)amino]butanamide
CID 16785339
N-(4-amino-2-methoxyphenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982174
methyl 2-[4-(4-amino-2,6-dichloroanilino)-4-oxobutyl]sulfanylacetate
CID 43618026
N-(4-amino-2-methoxyphenyl)-2-pentylsulfanylacetamide
CID 107748558
N-(5-amino-2-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)acetamide
CID 107748768
N-(5-amino-2-methoxyphenyl)-4-[1-hydroxypropan-2-yl(methyl)amino]butanamide
CID 104551240
N-(4-amino-2-methoxyphenyl)-4-(3-hydroxy-2-methylpropyl)sulfanylbutanamide
CID 66103319

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate (CID 43618014) is methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate is COC(=O)CSCCCC(=O)Nc1cc(N)ccc1OC.
What is the InChIKey of methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate?
The InChIKey is LHIJCPHBKNLYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-19-12-6-5-10(15)8-11(12)16-13(17)4-3-7-21-9-14(18)20-2/h5-6,8H,3-4,7,9,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate?
methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate has a molecular weight of 312.39 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-amino-2-methoxyanilino)-4-oxobutyl]sulfanylacetate is sourced from PubChem (CID 43618014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).