methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C15H12BrN5O2S — CID 91422078

IUPACmethyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1C(C)=Nc2nnnn2C1c1sc2ccccc2c1Br
InChIInChI=1S/C15H12BrN5O2S/c1-7-10(14(22)23-2)12(21-15(17-7)18-19-20-21)13-11(16)8-5-3-4-6-9(8)24-13/h3-6,10,12H,1-2H3
InChIKeyMSIQTILHQBHKQB-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.13
Rot. Bonds2

About methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 91422078) has the molecular formula C15H12BrN5O2S and a molecular weight of 406.27 g/mol. Its IUPAC name is methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID91422078
Molecular FormulaC15H12BrN5O2S
Molecular Weight406.27 g/mol
Exact Mass404.99
IUPAC Namemethyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1C(C)=Nc2nnnn2C1c1sc2ccccc2c1Br
InChIInChI=1S/C15H12BrN5O2S/c1-7-10(14(22)23-2)12(21-15(17-7)18-19-20-21)13-11(16)8-5-3-4-6-9(8)24-13/h3-6,10,12H,1-2H3
InChIKeyMSIQTILHQBHKQB-UHFFFAOYSA-N
XLogP3.13
TPSA82.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 91422078) is methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1C(C)=Nc2nnnn2C1c1sc2ccccc2c1Br.
What is the InChIKey of methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MSIQTILHQBHKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O2S/c1-7-10(14(22)23-2)12(21-15(17-7)18-19-20-21)13-11(16)8-5-3-4-6-9(8)24-13/h3-6,10,12H,1-2H3.
What are the key properties of methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 406.27 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-bromo-1-benzothiophen-2-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 91422078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).