4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine

C15H12N2O3S — CID 157016098

IUPAC4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine
SMILESCOc1cc2c(cc1-c1ncnc3c(C)csc13)OCO2
InChIInChI=1S/C15H12N2O3S/c1-8-5-21-15-13(8)16-6-17-14(15)9-3-11-12(20-7-19-11)4-10(9)18-2/h3-6H,7H2,1-2H3
InChIKeyZZQBXGUEVBWHPC-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.40
Rot. Bonds2

About 4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine

4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine (PubChem CID 157016098) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine
PubChem CID157016098
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine
SMILESCOc1cc2c(cc1-c1ncnc3c(C)csc13)OCO2
InChIInChI=1S/C15H12N2O3S/c1-8-5-21-15-13(8)16-6-17-14(15)9-3-11-12(20-7-19-11)4-10(9)18-2/h3-6H,7H2,1-2H3
InChIKeyZZQBXGUEVBWHPC-UHFFFAOYSA-N
XLogP3.40
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine?
The IUPAC name of 4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine (CID 157016098) is 4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine?
The canonical SMILES for 4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine is COc1cc2c(cc1-c1ncnc3c(C)csc13)OCO2.
What is the InChIKey of 4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine?
The InChIKey is ZZQBXGUEVBWHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-8-5-21-15-13(8)16-6-17-14(15)9-3-11-12(20-7-19-11)4-10(9)18-2/h3-6H,7H2,1-2H3.
What are the key properties of 4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine?
4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine has a molecular weight of 300.34 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 157016098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).