methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate

C16H18N4O2S — CID 15092816

IUPACmethyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C)cc2)C(c2cccs2)NN1C
InChIInChI=1S/C16H18N4O2S/c1-11-6-8-12(9-7-11)20-14(13-5-4-10-23-13)17-19(2)15(18-20)16(21)22-3/h4-10,14,17H,1-3H3
InChIKeyRUVUPWFXQNNOMM-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate

methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (PubChem CID 15092816) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
PubChem CID15092816
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Namemethyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C)cc2)C(c2cccs2)NN1C
InChIInChI=1S/C16H18N4O2S/c1-11-6-8-12(9-7-11)20-14(13-5-4-10-23-13)17-19(2)15(18-20)16(21)22-3/h4-10,14,17H,1-3H3
InChIKeyRUVUPWFXQNNOMM-UHFFFAOYSA-N
XLogP2.50
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (CID 15092816) is methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is COC(=O)C1=NN(c2ccc(C)cc2)C(c2cccs2)NN1C.
What is the InChIKey of methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The InChIKey is RUVUPWFXQNNOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-11-6-8-12(9-7-11)20-14(13-5-4-10-23-13)17-19(2)15(18-20)16(21)22-3/h4-10,14,17H,1-3H3.
What are the key properties of methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is sourced from PubChem (CID 15092816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).