5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine

C21H15BrN6OS2 — CID 2548644

IUPAC5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine
SMILESCOc1ccc(C)cc1-n1nnnc1Sc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C21H15BrN6OS2/c1-12-3-8-17(29-2)16(9-12)28-21(25-26-27-28)31-20-18-15(10-30-19(18)23-11-24-20)13-4-6-14(22)7-5-13/h3-11H,1-2H3
InChIKeyGPMINBJFULXBNP-UHFFFAOYSA-N
MW511.43 g/mol
LogP5.56
Rot. Bonds5

About 5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine

5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine (PubChem CID 2548644) has the molecular formula C21H15BrN6OS2 and a molecular weight of 511.43 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine
PubChem CID2548644
Molecular FormulaC21H15BrN6OS2
Molecular Weight511.43 g/mol
Exact Mass509.99
IUPAC Name5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine
SMILESCOc1ccc(C)cc1-n1nnnc1Sc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C21H15BrN6OS2/c1-12-3-8-17(29-2)16(9-12)28-21(25-26-27-28)31-20-18-15(10-30-19(18)23-11-24-20)13-4-6-14(22)7-5-13/h3-11H,1-2H3
InChIKeyGPMINBJFULXBNP-UHFFFAOYSA-N
XLogP5.56
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.43
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine 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 5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine (CID 2548644) is 5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine is COc1ccc(C)cc1-n1nnnc1Sc1ncnc2scc(-c3ccc(Br)cc3)c12.
What is the InChIKey of 5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine?
The InChIKey is GPMINBJFULXBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6OS2/c1-12-3-8-17(29-2)16(9-12)28-21(25-26-27-28)31-20-18-15(10-30-19(18)23-11-24-20)13-4-6-14(22)7-5-13/h3-11H,1-2H3.
What are the key properties of 5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine?
5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine has a molecular weight of 511.43 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2548644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).