3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide

C12H9BrN4OS2 — CID 114896813

IUPAC3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCc1nsc(NC(=O)c2sc3ccc(Br)cc3c2N)n1
InChIInChI=1S/C12H9BrN4OS2/c1-5-15-12(20-17-5)16-11(18)10-9(14)7-4-6(13)2-3-8(7)19-10/h2-4H,14H2,1H3,(H,15,16,17,18)
InChIKeyVZJYPVCZGCFSNY-UHFFFAOYSA-N
MW369.27 g/mol
LogP3.66
Rot. Bonds2

About 3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide

3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 114896813) has the molecular formula C12H9BrN4OS2 and a molecular weight of 369.27 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID114896813
Molecular FormulaC12H9BrN4OS2
Molecular Weight369.27 g/mol
Exact Mass367.94
IUPAC Name3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCc1nsc(NC(=O)c2sc3ccc(Br)cc3c2N)n1
InChIInChI=1S/C12H9BrN4OS2/c1-5-15-12(20-17-5)16-11(18)10-9(14)7-4-6(13)2-3-8(7)19-10/h2-4H,14H2,1H3,(H,15,16,17,18)
InChIKeyVZJYPVCZGCFSNY-UHFFFAOYSA-N
XLogP3.66
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-5-bromo-N-(4-methyl-3-pyridinyl)-1-benzothiophene-2-carboxamide
CID 114896603
3-amino-5-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896388
3-amino-5-bromo-1-benzothiophene-2-carboxamide
CID 59656640
3-amino-5-bromo-N-[(4-methylthiophen-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114896688
3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896733
3-amino-5-bromo-N-cyclopentyl-1-benzothiophene-2-carboxamide
CID 114896323
3-amino-5-bromo-N-(1-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 114896551
3-amino-5-bromo-N-[2-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
CID 114896555
3-amino-5-bromo-N-(thiophen-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114896598
4-bromo-2,6-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 113253817
3-amino-5-bromo-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 107854956
3-amino-5-bromo-N-(4-methylsulfanylbutyl)-1-benzothiophene-2-carboxamide
CID 114896782

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide (CID 114896813) is 3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide is Cc1nsc(NC(=O)c2sc3ccc(Br)cc3c2N)n1.
What is the InChIKey of 3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is VZJYPVCZGCFSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4OS2/c1-5-15-12(20-17-5)16-11(18)10-9(14)7-4-6(13)2-3-8(7)19-10/h2-4H,14H2,1H3,(H,15,16,17,18).
What are the key properties of 3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide?
3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 369.27 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114896813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).