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

C27H17F2N3S3 — CID 138461563

IUPAC4,7-bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(C)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C27H17F2N3S3/c1-14-3-5-16(19(28)11-14)21-7-8-23(33-21)18-13-30-26(27-25(18)31-35-32-27)24-10-9-22(34-24)17-6-4-15(2)12-20(17)29/h3-13H,1-2H3
InChIKeyGHKITGMUSUOJKI-UHFFFAOYSA-N
MW517.65 g/mol
LogP8.77
Rot. Bonds4

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

4,7-bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 138461563) has the molecular formula C27H17F2N3S3 and a molecular weight of 517.65 g/mol. Its IUPAC name is 4,7-bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name4,7-bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID138461563
Molecular FormulaC27H17F2N3S3
Molecular Weight517.65 g/mol
Exact Mass517.06
IUPAC Name4,7-bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(C)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C27H17F2N3S3/c1-14-3-5-16(19(28)11-14)21-7-8-23(33-21)18-13-30-26(27-25(18)31-35-32-27)24-10-9-22(34-24)17-6-4-15(2)12-20(17)29/h3-13H,1-2H3
InChIKeyGHKITGMUSUOJKI-UHFFFAOYSA-N
XLogP8.77
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 4,7-bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 138461563) is 4,7-bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 4,7-bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 4,7-bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is Cc1ccc(-c2ccc(-c3cnc(-c4ccc(-c5ccc(C)cc5F)s4)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 4,7-bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is GHKITGMUSUOJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F2N3S3/c1-14-3-5-16(19(28)11-14)21-7-8-23(33-21)18-13-30-26(27-25(18)31-35-32-27)24-10-9-22(34-24)17-6-4-15(2)12-20(17)29/h3-13H,1-2H3.
What are the key properties of 4,7-bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
4,7-bis[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 517.65 g/mol, XLogP of 8.77, 4 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-methylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 138461563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).