diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate

C14H19NO6S2 — CID 11537799

IUPACdiethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)OCCO)c(C(=O)OCC)c1C
InChIInChI=1S/C14H19NO6S2/c1-4-19-12(17)9-8(3)10(13(18)20-5-2)23-11(9)15-14(22)21-7-6-16/h16H,4-7H2,1-3H3,(H,15,22)
InChIKeyVMBJWERZGCNZLG-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.12
Rot. Bonds7

About diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate

diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 11537799) has the molecular formula C14H19NO6S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate
PubChem CID11537799
Molecular FormulaC14H19NO6S2
Molecular Weight361.44 g/mol
Exact Mass361.07
IUPAC Namediethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)OCCO)c(C(=O)OCC)c1C
InChIInChI=1S/C14H19NO6S2/c1-4-19-12(17)9-8(3)10(13(18)20-5-2)23-11(9)15-14(22)21-7-6-16/h16H,4-7H2,1-3H3,(H,15,22)
InChIKeyVMBJWERZGCNZLG-UHFFFAOYSA-N
XLogP2.12
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-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

diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653825
diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19172792
diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 2211477
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 28694170
diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19652035
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781
diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652292
diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5070990
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
diethyl 3-methyl-5-[[2-(4-methylsulfonylphenyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 41139588

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate (CID 11537799) is diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)OCCO)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is VMBJWERZGCNZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S2/c1-4-19-12(17)9-8(3)10(13(18)20-5-2)23-11(9)15-14(22)21-7-6-16/h16H,4-7H2,1-3H3,(H,15,22).
What are the key properties of diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 11537799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).