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

C25H31N3S3 — CID 153461261

IUPAC4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCC(C)c1cc(-c2cnc(-c3cc(C(C)C)c(C(C)C)s3)c3nsnc23)sc1C(C)C
InChIInChI=1S/C25H31N3S3/c1-12(2)16-9-19(29-24(16)14(5)6)18-11-26-22(23-21(18)27-31-28-23)20-10-17(13(3)4)25(30-20)15(7)8/h9-15H,1-8H3
InChIKeySFWQLNLJJIUWAT-UHFFFAOYSA-N
MW469.75 g/mol
LogP9.04
Rot. Bonds6

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

4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 153461261) has the molecular formula C25H31N3S3 and a molecular weight of 469.75 g/mol. Its IUPAC name is 4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID153461261
Molecular FormulaC25H31N3S3
Molecular Weight469.75 g/mol
Exact Mass469.17
IUPAC Name4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCC(C)c1cc(-c2cnc(-c3cc(C(C)C)c(C(C)C)s3)c3nsnc23)sc1C(C)C
InChIInChI=1S/C25H31N3S3/c1-12(2)16-9-19(29-24(16)14(5)6)18-11-26-22(23-21(18)27-31-28-23)20-10-17(13(3)4)25(30-20)15(7)8/h9-15H,1-8H3
InChIKeySFWQLNLJJIUWAT-UHFFFAOYSA-N
XLogP9.04
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.75
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 153461261) is 4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CC(C)c1cc(-c2cnc(-c3cc(C(C)C)c(C(C)C)s3)c3nsnc23)sc1C(C)C.
What is the InChIKey of 4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is SFWQLNLJJIUWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3S3/c1-12(2)16-9-19(29-24(16)14(5)6)18-11-26-22(23-21(18)27-31-28-23)20-10-17(13(3)4)25(30-20)15(7)8/h9-15H,1-8H3.
What are the key properties of 4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 469.75 g/mol, XLogP of 9.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 153461261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).