4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C35H33F2N3S3 — CID 121289302

IUPAC4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C35H33F2N3S3/c1-3-5-7-9-22-11-13-24(27(36)19-22)29-15-16-31(41-29)26-21-38-34(35-33(26)39-43-40-35)32-18-17-30(42-32)25-14-12-23(20-28(25)37)10-8-6-4-2/h11-21H,3-10H2,1-2H3
InChIKeyAPEGBEDQVATPCY-UHFFFAOYSA-N
MW629.87 g/mol
LogP11.62
Rot. Bonds12

About 4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 121289302) has the molecular formula C35H33F2N3S3 and a molecular weight of 629.87 g/mol. Its IUPAC name is 4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID121289302
Molecular FormulaC35H33F2N3S3
Molecular Weight629.87 g/mol
Exact Mass629.18
IUPAC Name4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C35H33F2N3S3/c1-3-5-7-9-22-11-13-24(27(36)19-22)29-15-16-31(41-29)26-21-38-34(35-33(26)39-43-40-35)32-18-17-30(42-32)25-14-12-23(20-28(25)37)10-8-6-4-2/h11-21H,3-10H2,1-2H3
InChIKeyAPEGBEDQVATPCY-UHFFFAOYSA-N
XLogP11.62
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.87
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 121289302) is 4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCCc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is APEGBEDQVATPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N3S3/c1-3-5-7-9-22-11-13-24(27(36)19-22)29-15-16-31(41-29)26-21-38-34(35-33(26)39-43-40-35)32-18-17-30(42-32)25-14-12-23(20-28(25)37)10-8-6-4-2/h11-21H,3-10H2,1-2H3.
What are the key properties of 4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 629.87 g/mol, XLogP of 11.62, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 121289302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).