4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine

C22H23Br2N3S3 — CID 132938996

IUPAC4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine
SMILESCCCCCCCCNc1cc(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1
InChIInChI=1S/C22H23Br2N3S3/c1-2-3-4-5-6-7-12-25-15-13-14(16-8-10-18(23)28-16)21-22(27-30-26-21)20(15)17-9-11-19(24)29-17/h8-11,13,25H,2-7,12H2,1H3
InChIKeyBGOOOIWUXSHSHJ-UHFFFAOYSA-N
MW585.46 g/mol
LogP9.45
Rot. Bonds10

About 4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine

4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine (PubChem CID 132938996) has the molecular formula C22H23Br2N3S3 and a molecular weight of 585.46 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine.

Molecular Properties

Compound Name4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine
PubChem CID132938996
Molecular FormulaC22H23Br2N3S3
Molecular Weight585.46 g/mol
Exact Mass582.94
IUPAC Name4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine
SMILESCCCCCCCCNc1cc(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1
InChIInChI=1S/C22H23Br2N3S3/c1-2-3-4-5-6-7-12-25-15-13-14(16-8-10-18(23)28-16)21-22(27-30-26-21)20(15)17-9-11-19(24)29-17/h8-11,13,25H,2-7,12H2,1H3
InChIKeyBGOOOIWUXSHSHJ-UHFFFAOYSA-N
XLogP9.45
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.46
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine with MolForge

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

Launch Full Analysis

Related Compounds

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-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 118028927
7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
CID 137490929
2,5-dibromo-N-decylaniline
CID 63492917
2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine
CID 132917339
4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155791377
4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
13,13,26,26-tetrahexadecyl-10-methyl-23-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857421
4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole
CID 102585362
4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
CID 101415080
N-[1-(5-bromothiophen-2-yl)ethyl]octan-1-amine
CID 115566766

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine?
The IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine (CID 132938996) is 4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine.
What is the SMILES notation for 4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine?
The canonical SMILES for 4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine is CCCCCCCCNc1cc(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1.
What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine?
The InChIKey is BGOOOIWUXSHSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2N3S3/c1-2-3-4-5-6-7-12-25-15-13-14(16-8-10-18(23)28-16)21-22(27-30-26-21)20(15)17-9-11-19(24)29-17/h8-11,13,25H,2-7,12H2,1H3.
What are the key properties of 4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine?
4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine has a molecular weight of 585.46 g/mol, XLogP of 9.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine is sourced from PubChem (CID 132938996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).