3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione

C18H16N4O3S — CID 46227980

IUPAC3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
SMILESC=CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C18H16N4O3S/c1-2-7-21-17(23)15-16(20-14(19-15)10-13-6-4-9-26-13)22(18(21)24)11-12-5-3-8-25-12/h2-6,8-9H,1,7,10-11H2,(H,19,20)
InChIKeyVLZSBCXHJFOEMJ-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.37
Rot. Bonds6

About 3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione

3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione (PubChem CID 46227980) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
PubChem CID46227980
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
SMILESC=CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C18H16N4O3S/c1-2-7-21-17(23)15-16(20-14(19-15)10-13-6-4-9-26-13)22(18(21)24)11-12-5-3-8-25-12/h2-6,8-9H,1,7,10-11H2,(H,19,20)
InChIKeyVLZSBCXHJFOEMJ-UHFFFAOYSA-N
XLogP2.37
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione 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 3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione (CID 46227980) is 3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione is C=CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The InChIKey is VLZSBCXHJFOEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-2-7-21-17(23)15-16(20-14(19-15)10-13-6-4-9-26-13)22(18(21)24)11-12-5-3-8-25-12/h2-6,8-9H,1,7,10-11H2,(H,19,20).
What are the key properties of 3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione has a molecular weight of 368.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-prop-2-enyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 46227980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).