dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate

C16H16ClN5O6S — CID 4786111

IUPACdimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H16ClN5O6S/c1-20-11-8(12(23)21(2)16(20)26)22(15(17)19-11)5-6-7(13(24)27-3)10(18)29-9(6)14(25)28-4/h5,18H2,1-4H3
InChIKeyGDYALBJLNHASFZ-UHFFFAOYSA-N
MW441.85 g/mol
LogP0.35
Rot. Bonds4

About dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate (PubChem CID 4786111) has the molecular formula C16H16ClN5O6S and a molecular weight of 441.85 g/mol. Its IUPAC name is dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate
PubChem CID4786111
Molecular FormulaC16H16ClN5O6S
Molecular Weight441.85 g/mol
Exact Mass441.05
IUPAC Namedimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H16ClN5O6S/c1-20-11-8(12(23)21(2)16(20)26)22(15(17)19-11)5-6-7(13(24)27-3)10(18)29-9(6)14(25)28-4/h5,18H2,1-4H3
InChIKeyGDYALBJLNHASFZ-UHFFFAOYSA-N
XLogP0.35
TPSA140.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.85
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate (CID 4786111) is dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate?
The InChIKey is GDYALBJLNHASFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O6S/c1-20-11-8(12(23)21(2)16(20)26)22(15(17)19-11)5-6-7(13(24)27-3)10(18)29-9(6)14(25)28-4/h5,18H2,1-4H3.
What are the key properties of dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate has a molecular weight of 441.85 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4786111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).