1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone

C17H17ClN4O2S — CID 171987615

IUPAC1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccs2)N(C(C)=O)N1C
InChIInChI=1S/C17H17ClN4O2S/c1-11(23)16-19-21(14-8-6-13(18)7-9-14)17(15-5-4-10-25-15)22(12(2)24)20(16)3/h4-10,17H,1-3H3
InChIKeyCDRGXYRLSJPPEA-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.52
Rot. Bonds3

About 1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone

1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone (PubChem CID 171987615) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone
PubChem CID171987615
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccs2)N(C(C)=O)N1C
InChIInChI=1S/C17H17ClN4O2S/c1-11(23)16-19-21(14-8-6-13(18)7-9-14)17(15-5-4-10-25-15)22(12(2)24)20(16)3/h4-10,17H,1-3H3
InChIKeyCDRGXYRLSJPPEA-UHFFFAOYSA-N
XLogP3.52
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone?
The IUPAC name of 1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone (CID 171987615) is 1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone.
What is the SMILES notation for 1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone?
The canonical SMILES for 1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccs2)N(C(C)=O)N1C.
What is the InChIKey of 1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone?
The InChIKey is CDRGXYRLSJPPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-11(23)16-19-21(14-8-6-13(18)7-9-14)17(15-5-4-10-25-15)22(12(2)24)20(16)3/h4-10,17H,1-3H3.
What are the key properties of 1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone?
1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone has a molecular weight of 376.87 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-4-(4-chlorophenyl)-1-methyl-3-thiophen-2-yl-3H-1,2,4,5-tetrazin-6-yl]ethanone is sourced from PubChem (CID 171987615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).