4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate

C15H18ClN3O4S3 — CID 91240132

IUPAC4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate
SMILESCCOC(=O)CSc1nc(SCCCCOC(=O)CS)nc(Cl)c1C#N
InChIInChI=1S/C15H18ClN3O4S3/c1-2-22-12(21)9-26-14-10(7-17)13(16)18-15(19-14)25-6-4-3-5-23-11(20)8-24/h24H,2-6,8-9H2,1H3
InChIKeyWEZJKUBQQVFRKM-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.00
Rot. Bonds11

About 4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate

4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate (PubChem CID 91240132) has the molecular formula C15H18ClN3O4S3 and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate.

Molecular Properties

Compound Name4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate
PubChem CID91240132
Molecular FormulaC15H18ClN3O4S3
Molecular Weight435.98 g/mol
Exact Mass435.01
IUPAC Name4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate
SMILESCCOC(=O)CSc1nc(SCCCCOC(=O)CS)nc(Cl)c1C#N
InChIInChI=1S/C15H18ClN3O4S3/c1-2-22-12(21)9-26-14-10(7-17)13(16)18-15(19-14)25-6-4-3-5-23-11(20)8-24/h24H,2-6,8-9H2,1H3
InChIKeyWEZJKUBQQVFRKM-UHFFFAOYSA-N
XLogP3.00
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate 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 4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate?
The IUPAC name of 4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate (CID 91240132) is 4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate.
What is the SMILES notation for 4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate?
The canonical SMILES for 4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate is CCOC(=O)CSc1nc(SCCCCOC(=O)CS)nc(Cl)c1C#N.
What is the InChIKey of 4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate?
The InChIKey is WEZJKUBQQVFRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4S3/c1-2-22-12(21)9-26-14-10(7-17)13(16)18-15(19-14)25-6-4-3-5-23-11(20)8-24/h24H,2-6,8-9H2,1H3.
What are the key properties of 4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate?
4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate has a molecular weight of 435.98 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate is sourced from PubChem (CID 91240132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).