4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine

C28H18Br2N8S6 — CID 157485731

IUPAC4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine
SMILESNc1c(N)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1.Nc1c(N)c(-c2cccs2)c2nsnc2c1-c1cccs1
InChIInChI=1S/C14H8Br2N4S3.C14H10N4S3/c15-7-3-1-5(21-7)9-11(17)12(18)10(6-2-4-8(16)22-6)14-13(9)19-23-20-14;15-11-9(7-3-1-5-19-7)13-14(18-21-17-13)10(12(11)16)8-4-2-6-20-8/h1-4H,17-18H2;1-6H,15-16H2
InChIKeyBWRRBJVGPCWJCW-UHFFFAOYSA-N
MW818.72 g/mol
LogP10.15
Rot. Bonds4

About 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine

4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine (PubChem CID 157485731) has the molecular formula C28H18Br2N8S6 and a molecular weight of 818.72 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine.

Molecular Properties

Compound Name4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine
PubChem CID157485731
Molecular FormulaC28H18Br2N8S6
Molecular Weight818.72 g/mol
Exact Mass815.83
IUPAC Name4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine
SMILESNc1c(N)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1.Nc1c(N)c(-c2cccs2)c2nsnc2c1-c1cccs1
InChIInChI=1S/C14H8Br2N4S3.C14H10N4S3/c15-7-3-1-5(21-7)9-11(17)12(18)10(6-2-4-8(16)22-6)14-13(9)19-23-20-14;15-11-9(7-3-1-5-19-7)13-14(18-21-17-13)10(12(11)16)8-4-2-6-20-8/h1-4H,17-18H2;1-6H,15-16H2
InChIKeyBWRRBJVGPCWJCW-UHFFFAOYSA-N
XLogP10.15
TPSA155.64 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.72
LogP ≤ 510.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine with MolForge

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Related Compounds

4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 67384162
3-(5-bromothiophen-2-yl)-1-methyl-4-thiophen-2-ylpyrazol-5-amine
CID 55079033
6,7-dimethyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 50992957
2-(5-bromothiophen-2-yl)-5-thiophen-2-ylfuran
CID 10781309
2,3-dibromo-5,7-dithiophen-2-ylthieno[3,4-b]pyrazine
CID 71722248
2-[bis(5-thiophen-2-ylthiophen-2-yl)methyl]-5-bromothiophene
CID 11081700
5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
CID 102306399
2-thiophen-2-ylbenzene-1,3-diamine
CID 69383856
2-(5-bromothiophen-2-yl)-4,6-dithiophen-2-yl-1H-thieno[3,4-d]imidazole
CID 101225417
4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
7-methyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-6-carbonitrile
CID 167190829
2-bromothiophene;2,5-dibromothiophene
CID 158267440

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine?
The IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine (CID 157485731) is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine.
What is the SMILES notation for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine?
The canonical SMILES for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine is Nc1c(N)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1.Nc1c(N)c(-c2cccs2)c2nsnc2c1-c1cccs1.
What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine?
The InChIKey is BWRRBJVGPCWJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2N4S3.C14H10N4S3/c15-7-3-1-5(21-7)9-11(17)12(18)10(6-2-4-8(16)22-6)14-13(9)19-23-20-14;15-11-9(7-3-1-5-19-7)13-14(18-21-17-13)10(12(11)16)8-4-2-6-20-8/h1-4H,17-18H2;1-6H,15-16H2.
What are the key properties of 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine?
4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine has a molecular weight of 818.72 g/mol, XLogP of 10.15, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole-5,6-diamine;4,7-dithiophen-2-yl-2,1,3-benzothiadiazole-5,6-diamine is sourced from PubChem (CID 157485731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).