1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione

C15H13N5O2S2 — CID 22110374

IUPAC1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2csc(-c3cccs3)n2)n(C)c1=O
InChIInChI=1S/C15H13N5O2S2/c1-18-12-11(14(21)19(2)15(18)22)20(8-16-12)6-9-7-24-13(17-9)10-4-3-5-23-10/h3-5,7-8H,6H2,1-2H3
InChIKeyDTEVIEJHCXYCHP-UHFFFAOYSA-N
MW359.44 g/mol
LogP1.67
Rot. Bonds3

About 1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione

1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione (PubChem CID 22110374) has the molecular formula C15H13N5O2S2 and a molecular weight of 359.44 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione
PubChem CID22110374
Molecular FormulaC15H13N5O2S2
Molecular Weight359.44 g/mol
Exact Mass359.05
IUPAC Name1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2csc(-c3cccs3)n2)n(C)c1=O
InChIInChI=1S/C15H13N5O2S2/c1-18-12-11(14(21)19(2)15(18)22)20(8-16-12)6-9-7-24-13(17-9)10-4-3-5-23-10/h3-5,7-8H,6H2,1-2H3
InChIKeyDTEVIEJHCXYCHP-UHFFFAOYSA-N
XLogP1.67
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione (CID 22110374) is 1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2csc(-c3cccs3)n2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione?
The InChIKey is DTEVIEJHCXYCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S2/c1-18-12-11(14(21)19(2)15(18)22)20(8-16-12)6-9-7-24-13(17-9)10-4-3-5-23-10/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione?
1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione has a molecular weight of 359.44 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 22110374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).