4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole

C131H169N13O6S6 — CID 157429582

IUPAC4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole
SMILESCC(C)c1cc2cc3sc(C(C)C)cc3cc2s1.CC(C)c1ccc(C(C)C)c2nonc12.CC(C)c1ccc(C(C)C)c2nsnc12.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)o1.CC(C)c1ccc2c(c1)S(=O)(=O)c1cc(C(C)C)ccc1-2.CC(C)c1ccc2c(c1)sc1c3ccc(C(C)C)cc3sc21.CC(C)c1cnc(C(C)C)nc1.CC(C)c1nc2cc3oc(C(C)C)nc3cc2o1.CC(C)c1nnc(C(C)C)nn1
InChIInChI=1S/C20H20S2.C18H20O2S.C16H18S2.C14H16N2O2.C12H16N2O.C12H16N2S.C11H17N.C10H16N2.C10H16O.C8H14N4/c1-11(2)13-5-7-15-17(9-13)21-20-16-8-6-14(12(3)4)10-18(16)22-19(15)20;1-11(2)13-5-7-15-16-8-6-14(12(3)4)10-18(16)21(19,20)17(15)9-13;1-9(2)13-5-11-7-16-12(8-15(11)17-13)6-14(18-16)10(3)4;1-7(2)13-15-9-5-12-10(6-11(9)17-13)16-14(18-12)8(3)4;2*1-7(2)9-5-6-10(8(3)4)12-11(9)13-15-14-12;1-8(2)10-5-6-11(9(3)4)12-7-10;1-7(2)9-5-11-10(8(3)4)12-6-9;1-7(2)9-5-6-10(11-9)8(3)4;1-5(2)7-9-11-8(6(3)4)12-10-7/h5-12H,1-4H3;5-12H,1-4H3;5-10H,1-4H3;5-8H,1-4H3;2*5-8H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;5-6H,1-4H3
InChIKeyBQJIGNKGVDWXBZ-UHFFFAOYSA-N
MW2214.28 g/mol
LogP41.34
Rot. Bonds20

About 4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole

4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole (PubChem CID 157429582) has the molecular formula C131H169N13O6S6 and a molecular weight of 2214.28 g/mol. Its IUPAC name is 4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole
PubChem CID157429582
Molecular FormulaC131H169N13O6S6
Molecular Weight2214.28 g/mol
Exact Mass2212.16
IUPAC Name4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole
SMILESCC(C)c1cc2cc3sc(C(C)C)cc3cc2s1.CC(C)c1ccc(C(C)C)c2nonc12.CC(C)c1ccc(C(C)C)c2nsnc12.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)o1.CC(C)c1ccc2c(c1)S(=O)(=O)c1cc(C(C)C)ccc1-2.CC(C)c1ccc2c(c1)sc1c3ccc(C(C)C)cc3sc21.CC(C)c1cnc(C(C)C)nc1.CC(C)c1nc2cc3oc(C(C)C)nc3cc2o1.CC(C)c1nnc(C(C)C)nn1
InChIInChI=1S/C20H20S2.C18H20O2S.C16H18S2.C14H16N2O2.C12H16N2O.C12H16N2S.C11H17N.C10H16N2.C10H16O.C8H14N4/c1-11(2)13-5-7-15-17(9-13)21-20-16-8-6-14(12(3)4)10-18(16)22-19(15)20;1-11(2)13-5-7-15-16-8-6-14(12(3)4)10-18(16)21(19,20)17(15)9-13;1-9(2)13-5-11-7-16-12(8-15(11)17-13)6-14(18-16)10(3)4;1-7(2)13-15-9-5-12-10(6-11(9)17-13)16-14(18-12)8(3)4;2*1-7(2)9-5-6-10(8(3)4)12-11(9)13-15-14-12;1-8(2)10-5-6-11(9(3)4)12-7-10;1-7(2)9-5-11-10(8(3)4)12-6-9;1-7(2)9-5-6-10(11-9)8(3)4;1-5(2)7-9-11-8(6(3)4)12-10-7/h5-12H,1-4H3;5-12H,1-4H3;5-10H,1-4H3;5-8H,1-4H3;2*5-8H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;5-6H,1-4H3
InChIKeyBQJIGNKGVDWXBZ-UHFFFAOYSA-N
XLogP41.34
TPSA254.27 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002214.28
LogP ≤ 541.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole?
The IUPAC name of 4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole (CID 157429582) is 4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole is CC(C)c1cc2cc3sc(C(C)C)cc3cc2s1.CC(C)c1ccc(C(C)C)c2nonc12.CC(C)c1ccc(C(C)C)c2nsnc12.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)o1.CC(C)c1ccc2c(c1)S(=O)(=O)c1cc(C(C)C)ccc1-2.CC(C)c1ccc2c(c1)sc1c3ccc(C(C)C)cc3sc21.CC(C)c1cnc(C(C)C)nc1.CC(C)c1nc2cc3oc(C(C)C)nc3cc2o1.CC(C)c1nnc(C(C)C)nn1.
What is the InChIKey of 4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole?
The InChIKey is BQJIGNKGVDWXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20S2.C18H20O2S.C16H18S2.C14H16N2O2.C12H16N2O.C12H16N2S.C11H17N.C10H16N2.C10H16O.C8H14N4/c1-11(2)13-5-7-15-17(9-13)21-20-16-8-6-14(12(3)4)10-18(16)22-19(15)20;1-11(2)13-5-7-15-16-8-6-14(12(3)4)10-18(16)21(19,20)17(15)9-13;1-9(2)13-5-11-7-16-12(8-15(11)17-13)6-14(18-16)10(3)4;1-7(2)13-15-9-5-12-10(6-11(9)17-13)16-14(18-12)8(3)4;2*1-7(2)9-5-6-10(8(3)4)12-11(9)13-15-14-12;1-8(2)10-5-6-11(9(3)4)12-7-10;1-7(2)9-5-11-10(8(3)4)12-6-9;1-7(2)9-5-6-10(11-9)8(3)4;1-5(2)7-9-11-8(6(3)4)12-10-7/h5-12H,1-4H3;5-12H,1-4H3;5-10H,1-4H3;5-8H,1-4H3;2*5-8H,1-4H3;5-9H,1-4H3;5-8H,1-4H3;5-8H,1-4H3;5-6H,1-4H3.
What are the key properties of 4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole?
4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole has a molecular weight of 2214.28 g/mol, XLogP of 41.34, 20 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(propan-2-yl)-2,1,3-benzothiadiazole;2,7-di(propan-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole;4,7-di(propan-2-yl)-2,1,3-benzoxadiazole;3,7-di(propan-2-yl)dibenzothiophene 5,5-dioxide;2,5-di(propan-2-yl)furan;2,6-di(propan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,5-di(propan-2-yl)pyridine;2,5-di(propan-2-yl)pyrimidine;3,6-di(propan-2-yl)-1,2,4,5-tetrazine;2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 157429582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).