4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione

C17H17BrN4O2S2 — CID 175493443

IUPAC4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione
SMILESCc1cc(-c2cn(C3CCC(=O)NC3=O)nn2)cs1.Cc1cc(Br)cs1
InChIInChI=1S/C12H12N4O2S.C5H5BrS/c1-7-4-8(6-19-7)9-5-16(15-14-9)10-2-3-11(17)13-12(10)18;1-4-2-5(6)3-7-4/h4-6,10H,2-3H2,1H3,(H,13,17,18);2-3H,1H3
InChIKeySZJAWMJMKGGFJL-UHFFFAOYSA-N
MW453.39 g/mol
LogP4.11
Rot. Bonds2

About 4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione

4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione (PubChem CID 175493443) has the molecular formula C17H17BrN4O2S2 and a molecular weight of 453.39 g/mol. Its IUPAC name is 4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione
PubChem CID175493443
Molecular FormulaC17H17BrN4O2S2
Molecular Weight453.39 g/mol
Exact Mass452.00
IUPAC Name4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione
SMILESCc1cc(-c2cn(C3CCC(=O)NC3=O)nn2)cs1.Cc1cc(Br)cs1
InChIInChI=1S/C12H12N4O2S.C5H5BrS/c1-7-4-8(6-19-7)9-5-16(15-14-9)10-2-3-11(17)13-12(10)18;1-4-2-5(6)3-7-4/h4-6,10H,2-3H2,1H3,(H,13,17,18);2-3H,1H3
InChIKeySZJAWMJMKGGFJL-UHFFFAOYSA-N
XLogP4.11
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione (CID 175493443) is 4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione is Cc1cc(-c2cn(C3CCC(=O)NC3=O)nn2)cs1.Cc1cc(Br)cs1.
What is the InChIKey of 4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione?
The InChIKey is SZJAWMJMKGGFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S.C5H5BrS/c1-7-4-8(6-19-7)9-5-16(15-14-9)10-2-3-11(17)13-12(10)18;1-4-2-5(6)3-7-4/h4-6,10H,2-3H2,1H3,(H,13,17,18);2-3H,1H3.
What are the key properties of 4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione?
4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione has a molecular weight of 453.39 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 175493443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).