dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate

C16H14ClNO7S — CID 8604133

IUPACdimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C16H14ClNO7S/c1-23-15(21)11-9(12(16(22)24-2)26-13(11)18)6-25-14(20)8-5-7(17)3-4-10(8)19/h3-5,19H,6,18H2,1-2H3
InChIKeyLUJGVYIFDSAXAN-UHFFFAOYSA-N
MW399.81 g/mol
LogP2.62
Rot. Bonds5

About dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 8604133) has the molecular formula C16H14ClNO7S and a molecular weight of 399.81 g/mol. Its IUPAC name is dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID8604133
Molecular FormulaC16H14ClNO7S
Molecular Weight399.81 g/mol
Exact Mass399.02
IUPAC Namedimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C16H14ClNO7S/c1-23-15(21)11-9(12(16(22)24-2)26-13(11)18)6-25-14(20)8-5-7(17)3-4-10(8)19/h3-5,19H,6,18H2,1-2H3
InChIKeyLUJGVYIFDSAXAN-UHFFFAOYSA-N
XLogP2.62
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate 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

dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7985951
dimethyl 5-amino-3-[(2-chloro-4,6-dimethylpyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 8510950
dimethyl 5-amino-3-[[4-(dimethylamino)benzoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7261237
dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 18777113
dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 2483575
methyl 5-[(5-chloro-2-hydroxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2602831
dimethyl 5-amino-3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 16572344
(5-acetyl-2-methoxyphenyl)methyl 5-chloro-2-hydroxybenzoate
CID 2602816
diethyl 5-amino-3-[(2-chloropyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7867548
2-(4-methoxyphenoxy)ethyl 5-chloro-2-hydroxybenzoate
CID 7787466
propyl 5-chloro-2-hydroxybenzoate
CID 43389601
dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7793771

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate (CID 8604133) is dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)c1cc(Cl)ccc1O.
What is the InChIKey of dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is LUJGVYIFDSAXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO7S/c1-23-15(21)11-9(12(16(22)24-2)26-13(11)18)6-25-14(20)8-5-7(17)3-4-10(8)19/h3-5,19H,6,18H2,1-2H3.
What are the key properties of dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 399.81 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[(5-chloro-2-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 8604133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).