4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine

C21H16N6OS — CID 9109383

IUPAC4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine
SMILESCOc1cccc(-c2nnn(-c3nc(C)nc4scc(-c5ccccc5)c34)n2)c1
InChIInChI=1S/C21H16N6OS/c1-13-22-20(18-17(12-29-21(18)23-13)14-7-4-3-5-8-14)27-25-19(24-26-27)15-9-6-10-16(11-15)28-2/h3-12H,1-2H3
InChIKeyCCUZQJOSBCPXQG-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.32
Rot. Bonds4

About 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine

4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 9109383) has the molecular formula C21H16N6OS and a molecular weight of 400.47 g/mol. Its IUPAC name is 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine
PubChem CID9109383
Molecular FormulaC21H16N6OS
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine
SMILESCOc1cccc(-c2nnn(-c3nc(C)nc4scc(-c5ccccc5)c34)n2)c1
InChIInChI=1S/C21H16N6OS/c1-13-22-20(18-17(12-29-21(18)23-13)14-7-4-3-5-8-14)27-25-19(24-26-27)15-9-6-10-16(11-15)28-2/h3-12H,1-2H3
InChIKeyCCUZQJOSBCPXQG-UHFFFAOYSA-N
XLogP4.32
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[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 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine (CID 9109383) is 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine is COc1cccc(-c2nnn(-c3nc(C)nc4scc(-c5ccccc5)c34)n2)c1.
What is the InChIKey of 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is CCUZQJOSBCPXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS/c1-13-22-20(18-17(12-29-21(18)23-13)14-7-4-3-5-8-14)27-25-19(24-26-27)15-9-6-10-16(11-15)28-2/h3-12H,1-2H3.
What are the key properties of 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine?
4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 400.47 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 9109383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).