4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole

C114H133BBr2N4O2S10 — CID 157289513

IUPAC4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole
SMILESBrc1ccc(Br)c2nsnc12.CC1(C)OB(c2cc3c(s2)c(CC2CCCCC2)c(CC2CCCCC2)c2sccc23)OC1(C)C.c1cc2c(s1)c(CC1CCCCC1)c(CC1CCCCC1)c1sc(-c3ccc(-c4cc5c(s4)c(CC4CCCCC4)c(CC4CCCCC4)c4sccc45)c4nsnc34)cc12.c1cc2c(s1)c(CC1CCCCC1)c(CC1CCCCC1)c1sccc12
InChIInChI=1S/C54H60N2S5.C30H41BO2S2.C24H30S2.C6H2Br2N2S/c1-5-13-33(14-6-1)27-41-43(29-35-17-9-3-10-18-35)53-45(37-23-25-57-51(37)41)31-47(59-53)39-21-22-40(50-49(39)55-61-56-50)48-32-46-38-24-26-58-52(38)42(28-34-15-7-2-8-16-34)44(54(46)60-48)30-36-19-11-4-12-20-36;1-29(2)30(3,4)33-31(32-29)26-19-25-22-15-16-34-27(22)23(17-20-11-7-5-8-12-20)24(28(25)35-26)18-21-13-9-6-10-14-21;1-3-7-17(8-4-1)15-21-22(16-18-9-5-2-6-10-18)24-20(12-14-26-24)19-11-13-25-23(19)21;7-3-1-2-4(8)6-5(3)9-11-10-6/h21-26,31-36H,1-20,27-30H2;15-16,19-21H,5-14,17-18H2,1-4H3;11-14,17-18H,1-10,15-16H2;1-2H
InChIKeyBAQFWCPDCMHMTG-UHFFFAOYSA-N
MW2082.63 g/mol
LogP38.61
Rot. Bonds19

About 4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole

4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole (PubChem CID 157289513) has the molecular formula C114H133BBr2N4O2S10 and a molecular weight of 2082.63 g/mol. Its IUPAC name is 4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole
PubChem CID157289513
Molecular FormulaC114H133BBr2N4O2S10
Molecular Weight2082.63 g/mol
Exact Mass2078.61
IUPAC Name4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole
SMILESBrc1ccc(Br)c2nsnc12.CC1(C)OB(c2cc3c(s2)c(CC2CCCCC2)c(CC2CCCCC2)c2sccc23)OC1(C)C.c1cc2c(s1)c(CC1CCCCC1)c(CC1CCCCC1)c1sc(-c3ccc(-c4cc5c(s4)c(CC4CCCCC4)c(CC4CCCCC4)c4sccc45)c4nsnc34)cc12.c1cc2c(s1)c(CC1CCCCC1)c(CC1CCCCC1)c1sccc12
InChIInChI=1S/C54H60N2S5.C30H41BO2S2.C24H30S2.C6H2Br2N2S/c1-5-13-33(14-6-1)27-41-43(29-35-17-9-3-10-18-35)53-45(37-23-25-57-51(37)41)31-47(59-53)39-21-22-40(50-49(39)55-61-56-50)48-32-46-38-24-26-58-52(38)42(28-34-15-7-2-8-16-34)44(54(46)60-48)30-36-19-11-4-12-20-36;1-29(2)30(3,4)33-31(32-29)26-19-25-22-15-16-34-27(22)23(17-20-11-7-5-8-12-20)24(28(25)35-26)18-21-13-9-6-10-14-21;1-3-7-17(8-4-1)15-21-22(16-18-9-5-2-6-10-18)24-20(12-14-26-24)19-11-13-25-23(19)21;7-3-1-2-4(8)6-5(3)9-11-10-6/h21-26,31-36H,1-20,27-30H2;15-16,19-21H,5-14,17-18H2,1-4H3;11-14,17-18H,1-10,15-16H2;1-2H
InChIKeyBAQFWCPDCMHMTG-UHFFFAOYSA-N
XLogP38.61
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002082.63
LogP ≤ 538.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole 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-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole (CID 157289513) is 4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole is Brc1ccc(Br)c2nsnc12.CC1(C)OB(c2cc3c(s2)c(CC2CCCCC2)c(CC2CCCCC2)c2sccc23)OC1(C)C.c1cc2c(s1)c(CC1CCCCC1)c(CC1CCCCC1)c1sc(-c3ccc(-c4cc5c(s4)c(CC4CCCCC4)c(CC4CCCCC4)c4sccc45)c4nsnc34)cc12.c1cc2c(s1)c(CC1CCCCC1)c(CC1CCCCC1)c1sccc12.
What is the InChIKey of 4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole?
The InChIKey is BAQFWCPDCMHMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N2S5.C30H41BO2S2.C24H30S2.C6H2Br2N2S/c1-5-13-33(14-6-1)27-41-43(29-35-17-9-3-10-18-35)53-45(37-23-25-57-51(37)41)31-47(59-53)39-21-22-40(50-49(39)55-61-56-50)48-32-46-38-24-26-58-52(38)42(28-34-15-7-2-8-16-34)44(54(46)60-48)30-36-19-11-4-12-20-36;1-29(2)30(3,4)33-31(32-29)26-19-25-22-15-16-34-27(22)23(17-20-11-7-5-8-12-20)24(28(25)35-26)18-21-13-9-6-10-14-21;1-3-7-17(8-4-1)15-21-22(16-18-9-5-2-6-10-18)24-20(12-14-26-24)19-11-13-25-23(19)21;7-3-1-2-4(8)6-5(3)9-11-10-6/h21-26,31-36H,1-20,27-30H2;15-16,19-21H,5-14,17-18H2,1-4H3;11-14,17-18H,1-10,15-16H2;1-2H.
What are the key properties of 4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole?
4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole has a molecular weight of 2082.63 g/mol, XLogP of 38.61, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-2,1,3-benzothiadiazole;4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiole;2-[4,5-bis(cyclohexylmethyl)thieno[3,2-e][1]benzothiol-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,7-dibromo-2,1,3-benzothiadiazole is sourced from PubChem (CID 157289513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).