4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

C21H16N6OS — CID 9109373

IUPAC4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1cccc(-c2nnn(-c3ncnc4scc(-c5ccc(C)cc5)c34)n2)c1
InChIInChI=1S/C21H16N6OS/c1-13-6-8-14(9-7-13)17-11-29-21-18(17)20(22-12-23-21)27-25-19(24-26-27)15-4-3-5-16(10-15)28-2/h3-12H,1-2H3
InChIKeyMSFXIKKCSMERFJ-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.32
Rot. Bonds4

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

4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine (PubChem CID 9109373) 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]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
PubChem CID9109373
Molecular FormulaC21H16N6OS
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1cccc(-c2nnn(-c3ncnc4scc(-c5ccc(C)cc5)c34)n2)c1
InChIInChI=1S/C21H16N6OS/c1-13-6-8-14(9-7-13)17-11-29-21-18(17)20(22-12-23-21)27-25-19(24-26-27)15-4-3-5-16(10-15)28-2/h3-12H,1-2H3
InChIKeyMSFXIKKCSMERFJ-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

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Related Compounds

4-[5-(3-methoxyphenyl)tetrazol-2-yl]-2-methyl-5-phenylthieno[2,3-d]pyrimidine
CID 9109383
4-[(3-methoxyphenyl)methylsulfanyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
CID 2024163
4-(3,5-dimethylpyrazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
CID 703896
5-(4-methoxyphenyl)-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)thieno[2,3-d]pyrimidine
CID 8894309
5-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010174
N-[(3-methoxyphenyl)methyl]-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 33055583
5-(4-methoxyphenyl)-4-(4-methyl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine
CID 17441653
2-(3-methoxyphenyl)-4-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3-thiazole
CID 46582916
N-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009652
5-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1186225
5-(4-fluorophenyl)-4-[3-(3-methoxyphenoxy)propoxy]thieno[2,3-d]pyrimidine
CID 11538792
2-(3-methoxyphenyl)-5-methylpyrimidine
CID 121432653

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine (CID 9109373) is 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine is COc1cccc(-c2nnn(-c3ncnc4scc(-c5ccc(C)cc5)c34)n2)c1.
What is the InChIKey of 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The InChIKey is MSFXIKKCSMERFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS/c1-13-6-8-14(9-7-13)17-11-29-21-18(17)20(22-12-23-21)27-25-19(24-26-27)15-4-3-5-16(10-15)28-2/h3-12H,1-2H3.
What are the key properties of 4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
4-[5-(3-methoxyphenyl)tetrazol-2-yl]-5-(4-methylphenyl)thieno[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]-5-(4-methylphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 9109373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).