3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine

C24H22N4S2 — CID 153468237

IUPAC3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine
SMILESCC(C)c1cc2cccc(-c3nnc(-c4cccc5cc(C(C)C)sc45)nn3)c2s1
InChIInChI=1S/C24H22N4S2/c1-13(2)19-11-15-7-5-9-17(21(15)29-19)23-25-27-24(28-26-23)18-10-6-8-16-12-20(14(3)4)30-22(16)18/h5-14H,1-4H3
InChIKeyOSQAGIJWFKHZPF-UHFFFAOYSA-N
MW430.60 g/mol
LogP7.28
Rot. Bonds4

About 3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine

3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine (PubChem CID 153468237) has the molecular formula C24H22N4S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine
PubChem CID153468237
Molecular FormulaC24H22N4S2
Molecular Weight430.60 g/mol
Exact Mass430.13
IUPAC Name3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine
SMILESCC(C)c1cc2cccc(-c3nnc(-c4cccc5cc(C(C)C)sc45)nn3)c2s1
InChIInChI=1S/C24H22N4S2/c1-13(2)19-11-15-7-5-9-17(21(15)29-19)23-25-27-24(28-26-23)18-10-6-8-16-12-20(14(3)4)30-22(16)18/h5-14H,1-4H3
InChIKeyOSQAGIJWFKHZPF-UHFFFAOYSA-N
XLogP7.28
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,7-di(propan-2-yl)-1-benzothiophene
CID 176624114
2,7-di(propan-2-yl)thieno[2,3-c]pyridine
CID 176624248
1-(7-bromo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117196817
1-(7-fluoro-1-benzothiophen-2-yl)ethanamine
CID 55268595
2-methyl-7-propan-2-yl-3H-thieno[2,3-e]benzimidazole
CID 70937672
4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 90225313
4,6,7-trimethyl-2-propan-2-ylthieno[3,2-c]pyridine
CID 58519644
2-propan-2-yl-1-benzothiophene-5-carboxylic acid
CID 84685866
2-naphthalen-1-yl-5-(4-propan-2-ylphenyl)-1,3,4-thiadiazole
CID 139674328
2-propan-2-ylthieno[3,2-f][1]benzothiole
CID 138612702
11-methyl-6,16-di(propan-2-yl)-7,15-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 130304665
2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene
CID 162107296

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine?
The IUPAC name of 3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine (CID 153468237) is 3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine is CC(C)c1cc2cccc(-c3nnc(-c4cccc5cc(C(C)C)sc45)nn3)c2s1.
What is the InChIKey of 3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine?
The InChIKey is OSQAGIJWFKHZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4S2/c1-13(2)19-11-15-7-5-9-17(21(15)29-19)23-25-27-24(28-26-23)18-10-6-8-16-12-20(14(3)4)30-22(16)18/h5-14H,1-4H3.
What are the key properties of 3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine?
3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine has a molecular weight of 430.60 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-propan-2-yl-1-benzothiophen-7-yl)-1,2,4,5-tetrazine is sourced from PubChem (CID 153468237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).