5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole

C26H31ClN2S3 — CID 145448519

IUPAC5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCc1csc(-c2c(Cl)cc(-c3cccs3)c3nsnc23)c1
InChIInChI=1S/C26H31ClN2S3/c1-2-3-4-5-6-7-8-9-10-11-13-19-16-23(31-18-19)24-21(27)17-20(22-14-12-15-30-22)25-26(24)29-32-28-25/h12,14-18H,2-11,13H2,1H3
InChIKeyJOHDJUODMNVEHW-UHFFFAOYSA-N
MW503.20 g/mol
LogP10.27
Rot. Bonds13

About 5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole

5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 145448519) has the molecular formula C26H31ClN2S3 and a molecular weight of 503.20 g/mol. Its IUPAC name is 5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole
PubChem CID145448519
Molecular FormulaC26H31ClN2S3
Molecular Weight503.20 g/mol
Exact Mass502.13
IUPAC Name5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCc1csc(-c2c(Cl)cc(-c3cccs3)c3nsnc23)c1
InChIInChI=1S/C26H31ClN2S3/c1-2-3-4-5-6-7-8-9-10-11-13-19-16-23(31-18-19)24-21(27)17-20(22-14-12-15-30-22)25-26(24)29-32-28-25/h12,14-18H,2-11,13H2,1H3
InChIKeyJOHDJUODMNVEHW-UHFFFAOYSA-N
XLogP10.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.20
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The IUPAC name of 5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole (CID 145448519) is 5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole is CCCCCCCCCCCCc1csc(-c2c(Cl)cc(-c3cccs3)c3nsnc23)c1.
What is the InChIKey of 5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The InChIKey is JOHDJUODMNVEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2S3/c1-2-3-4-5-6-7-8-9-10-11-13-19-16-23(31-18-19)24-21(27)17-20(22-14-12-15-30-22)25-26(24)29-32-28-25/h12,14-18H,2-11,13H2,1H3.
What are the key properties of 5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole?
5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 503.20 g/mol, XLogP of 10.27, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-dodecylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 145448519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).