5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide

C12H8BrN3OS2 — CID 79998067

IUPAC5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc3c2N=S=N3)sc1Br
InChIInChI=1S/C12H8BrN3OS2/c1-6-5-9(18-11(6)13)12(17)14-7-3-2-4-8-10(7)16-19-15-8/h2-5H,1H3,(H,14,17)
InChIKeyILULPHCZOPXKEI-UHFFFAOYSA-N
MW354.25 g/mol
LogP4.80
Rot. Bonds2

About 5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide

5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide (PubChem CID 79998067) has the molecular formula C12H8BrN3OS2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide
PubChem CID79998067
Molecular FormulaC12H8BrN3OS2
Molecular Weight354.25 g/mol
Exact Mass352.93
IUPAC Name5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc3c2N=S=N3)sc1Br
InChIInChI=1S/C12H8BrN3OS2/c1-6-5-9(18-11(6)13)12(17)14-7-3-2-4-8-10(7)16-19-15-8/h2-5H,1H3,(H,14,17)
InChIKeyILULPHCZOPXKEI-UHFFFAOYSA-N
XLogP4.80
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide with MolForge

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Related Compounds

2,5-dibromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)thiophene-3-carboxamide
CID 114021290
5-bromo-N-(3-hydroxy-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79990193
N-(2-aminophenyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79976427
5-bromo-4-methyl-N-[2-(methylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 79998270
5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide
CID 107800842
5-chloro-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80619670
6-[(5-bromo-4-methylthiophene-2-carbonyl)amino]pyridine-2-carboxylic acid
CID 79981535
5-bromo-4-methyl-N-(4-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 79941495
5-bromo-N-(2-cyano-3-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 79925633
5-bromo-N-(2,5-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxamide
CID 103586267
5-bromo-N-(3-hydroxyphenyl)-4-methylthiophene-2-carboxamide
CID 79989528
5-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 107592608

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide (CID 79998067) is 5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)Nc2cccc3c2N=S=N3)sc1Br.
What is the InChIKey of 5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide?
The InChIKey is ILULPHCZOPXKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3OS2/c1-6-5-9(18-11(6)13)12(17)14-7-3-2-4-8-10(7)16-19-15-8/h2-5H,1H3,(H,14,17).
What are the key properties of 5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide?
5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide has a molecular weight of 354.25 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79998067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).