4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol

C23H24N2OS2 — CID 12972034

IUPAC4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol
SMILESCCCCCCc1ccsc1C#Cc1ccc(C#CC(C)(C)O)c2nsnc12
InChIInChI=1S/C23H24N2OS2/c1-4-5-6-7-8-17-14-16-27-20(17)12-11-18-9-10-19(13-15-23(2,3)26)22-21(18)24-28-25-22/h9-10,14,16,26H,4-8H2,1-3H3
InChIKeyMEIVCDVIEQUXFW-UHFFFAOYSA-N
MW408.59 g/mol
LogP5.40
Rot. Bonds5

About 4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol

4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol (PubChem CID 12972034) has the molecular formula C23H24N2OS2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol
PubChem CID12972034
Molecular FormulaC23H24N2OS2
Molecular Weight408.59 g/mol
Exact Mass408.13
IUPAC Name4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol
SMILESCCCCCCc1ccsc1C#Cc1ccc(C#CC(C)(C)O)c2nsnc12
InChIInChI=1S/C23H24N2OS2/c1-4-5-6-7-8-17-14-16-27-20(17)12-11-18-9-10-19(13-15-23(2,3)26)22-21(18)24-28-25-22/h9-10,14,16,26H,4-8H2,1-3H3
InChIKeyMEIVCDVIEQUXFW-UHFFFAOYSA-N
XLogP5.40
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-dodecyl-2-[2-[10-[2-(3-dodecylthiophen-2-yl)ethynyl]anthracen-9-yl]ethynyl]thiophene
CID 87526183
3-(3-butylthiophen-2-yl)prop-2-yn-1-ol
CID 169484881
2,3-didodecylthiophene
CID 66897470
3-hexadecyl-2-phenylthiophene
CID 101022658
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 102292409
(3-hexylthiophen-2-yl)-trimethylsilane
CID 11447834
(3-nonylthiophen-2-yl)phosphane
CID 21095664
2-bromo-3-icosylthiophene
CID 141267982
2-bromo-3-dodecylthiophene
CID 10426816
2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane
CID 102290161
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol (CID 12972034) is 4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol is CCCCCCc1ccsc1C#Cc1ccc(C#CC(C)(C)O)c2nsnc12.
What is the InChIKey of 4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is MEIVCDVIEQUXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2OS2/c1-4-5-6-7-8-17-14-16-27-20(17)12-11-18-9-10-19(13-15-23(2,3)26)22-21(18)24-28-25-22/h9-10,14,16,26H,4-8H2,1-3H3.
What are the key properties of 4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol?
4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 408.59 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-(3-hexylthiophen-2-yl)ethynyl]-2,1,3-benzothiadiazol-4-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 12972034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).