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

C11H5Br2N3OS2 — CID 114021290

IUPAC2,5-dibromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)thiophene-3-carboxamide
SMILESO=C(Nc1cccc2c1N=S=N2)c1cc(Br)sc1Br
InChIInChI=1S/C11H5Br2N3OS2/c12-8-4-5(10(13)18-8)11(17)14-6-2-1-3-7-9(6)16-19-15-7/h1-4H,(H,14,17)
InChIKeyMKVUCXNTPVFYON-UHFFFAOYSA-N
MW419.12 g/mol
LogP5.25
Rot. Bonds2

About 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

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 (PubChem CID 114021290) has the molecular formula C11H5Br2N3OS2 and a molecular weight of 419.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-dibromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)thiophene-3-carboxamide
PubChem CID114021290
Molecular FormulaC11H5Br2N3OS2
Molecular Weight419.12 g/mol
Exact Mass416.82
IUPAC Name2,5-dibromo-N-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)thiophene-3-carboxamide
SMILESO=C(Nc1cccc2c1N=S=N2)c1cc(Br)sc1Br
InChIInChI=1S/C11H5Br2N3OS2/c12-8-4-5(10(13)18-8)11(17)14-6-2-1-3-7-9(6)16-19-15-7/h1-4H,(H,14,17)
InChIKeyMKVUCXNTPVFYON-UHFFFAOYSA-N
XLogP5.25
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.12
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
2-[(2,5-dibromothiophene-3-carbonyl)amino]benzoic acid
CID 104952989
N-(2-acetylphenyl)-2,5-dibromothiophene-3-carboxamide
CID 113237224
2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide
CID 114021805
2,5-dibromo-N-[2-(trifluoromethylsulfanyl)phenyl]thiophene-3-carboxamide
CID 107962087
2,5-dibromo-N-(2,4-dichlorophenyl)thiophene-3-carboxamide
CID 113237204
2,5-dibromo-N-(4-chloro-2-iodophenyl)thiophene-3-carboxamide
CID 107961994
2,5-dibromo-N-(2-hydroxy-4-methylphenyl)thiophene-3-carboxamide
CID 103674569
2,5-dibromo-N-(4-cyano-2-fluorophenyl)thiophene-3-carboxamide
CID 103820442
2,5-dibromo-N-(2-methyl-4-sulfamoylphenyl)thiophene-3-carboxamide
CID 107965297
2,5-dibromo-N-(2-fluoro-4-sulfamoylphenyl)thiophene-3-carboxamide
CID 107965284

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cccc2c1N=S=N2)c1cc(Br)sc1Br.
What is the InChIKey of 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?
The InChIKey is MKVUCXNTPVFYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Br2N3OS2/c12-8-4-5(10(13)18-8)11(17)14-6-2-1-3-7-9(6)16-19-15-7/h1-4H,(H,14,17).
What are the key properties of 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?
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 has a molecular weight of 419.12 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 114021290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).