7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C37H40FN3S3 — CID 167359361

IUPAC7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCc1ccc(-c2cc3sc(-c4ncc(-c5ccc(CCC(CC)CCCC)cc5F)c5nsnc45)cc3s2)cc1
InChIInChI=1S/C37H40FN3S3/c1-4-7-9-11-25-14-17-27(18-15-25)31-21-32-33(42-31)22-34(43-32)36-37-35(40-44-41-37)29(23-39-36)28-19-16-26(20-30(28)38)13-12-24(6-3)10-8-5-2/h14-24H,4-13H2,1-3H3
InChIKeyWOZBYMSIGMLRMO-UHFFFAOYSA-N
MW641.95 g/mol
LogP12.38
Rot. Bonds14

About 7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 167359361) has the molecular formula C37H40FN3S3 and a molecular weight of 641.95 g/mol. Its IUPAC name is 7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID167359361
Molecular FormulaC37H40FN3S3
Molecular Weight641.95 g/mol
Exact Mass641.24
IUPAC Name7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCc1ccc(-c2cc3sc(-c4ncc(-c5ccc(CCC(CC)CCCC)cc5F)c5nsnc45)cc3s2)cc1
InChIInChI=1S/C37H40FN3S3/c1-4-7-9-11-25-14-17-27(18-15-25)31-21-32-33(42-31)22-34(43-32)36-37-35(40-44-41-37)29(23-39-36)28-19-16-26(20-30(28)38)13-12-24(6-3)10-8-5-2/h14-24H,4-13H2,1-3H3
InChIKeyWOZBYMSIGMLRMO-UHFFFAOYSA-N
XLogP12.38
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.95
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine with MolForge

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Related Compounds

4,7-Bis(4-(2-ethylhexyl)thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 89503640
4,7-Bis(5-bromo-4-(2-ethylhexyl)thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 89503785
2,3-Didecyl-8-(5-fluorocyclohexa-1,3-dien-1-yl)-5-[5-[5-(5-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]thiophen-2-yl]pyrido[3,4-b]pyrazine
CID 58090534
5-[5-(4-Fluorophenyl)-3-methylthiophen-2-yl]-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridine
CID 71083876
4,7-Bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-[1,2]thiazolo[4,5-c]pyridine
CID 91572529
4,7-Bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 121289302
4,9-Bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122679966
7-[5-(2-Fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 132162868
4-[7,7-Bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7lambda4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 134454969
4,9-Bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 134531207
4,9-Bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 134531210
4,7-Bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 138461563

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 167359361) is 7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCCc1ccc(-c2cc3sc(-c4ncc(-c5ccc(CCC(CC)CCCC)cc5F)c5nsnc45)cc3s2)cc1.
What is the InChIKey of 7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is WOZBYMSIGMLRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN3S3/c1-4-7-9-11-25-14-17-27(18-15-25)31-21-32-33(42-31)22-34(43-32)36-37-35(40-44-41-37)29(23-39-36)28-19-16-26(20-30(28)38)13-12-24(6-3)10-8-5-2/h14-24H,4-13H2,1-3H3.
What are the key properties of 7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 641.95 g/mol, XLogP of 12.38, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-ethylheptyl)-2-fluorophenyl]-4-[2-(4-pentylphenyl)thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 167359361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).