methyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate

C13H12N4O3S — CID 47025882

IUPACmethyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(Cn2nnc(-c3cccs3)n2)cc1C
InChIInChI=1S/C13H12N4O3S/c1-8-6-9(20-11(8)13(18)19-2)7-17-15-12(14-16-17)10-4-3-5-21-10/h3-6H,7H2,1-2H3
InChIKeyHPHMUHOFIBWXDK-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.14
Rot. Bonds4

About methyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate

methyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate (PubChem CID 47025882) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is methyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate
PubChem CID47025882
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Namemethyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(Cn2nnc(-c3cccs3)n2)cc1C
InChIInChI=1S/C13H12N4O3S/c1-8-6-9(20-11(8)13(18)19-2)7-17-15-12(14-16-17)10-4-3-5-21-10/h3-6H,7H2,1-2H3
InChIKeyHPHMUHOFIBWXDK-UHFFFAOYSA-N
XLogP2.14
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate (CID 47025882) is methyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate is COC(=O)c1oc(Cn2nnc(-c3cccs3)n2)cc1C.
What is the InChIKey of methyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate?
The InChIKey is HPHMUHOFIBWXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-8-6-9(20-11(8)13(18)19-2)7-17-15-12(14-16-17)10-4-3-5-21-10/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate?
methyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate has a molecular weight of 304.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[(5-thiophen-2-yltetrazol-2-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 47025882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).