4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide

C12H8Br2N2OS2 — CID 22830462

IUPAC4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide
SMILESCc1sc(NC(=O)c2cc(Br)c(Br)s2)c(C#N)c1C
InChIInChI=1S/C12H8Br2N2OS2/c1-5-6(2)18-12(7(5)4-15)16-11(17)9-3-8(13)10(14)19-9/h3H,1-2H3,(H,16,17)
InChIKeyPMJYWFZCXDJDSF-UHFFFAOYSA-N
MW420.15 g/mol
LogP5.08
Rot. Bonds2

About 4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide

4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide (PubChem CID 22830462) has the molecular formula C12H8Br2N2OS2 and a molecular weight of 420.15 g/mol. Its IUPAC name is 4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide
PubChem CID22830462
Molecular FormulaC12H8Br2N2OS2
Molecular Weight420.15 g/mol
Exact Mass417.84
IUPAC Name4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide
SMILESCc1sc(NC(=O)c2cc(Br)c(Br)s2)c(C#N)c1C
InChIInChI=1S/C12H8Br2N2OS2/c1-5-6(2)18-12(7(5)4-15)16-11(17)9-3-8(13)10(14)19-9/h3H,1-2H3,(H,16,17)
InChIKeyPMJYWFZCXDJDSF-UHFFFAOYSA-N
XLogP5.08
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.15
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide (CID 22830462) is 4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide is Cc1sc(NC(=O)c2cc(Br)c(Br)s2)c(C#N)c1C.
What is the InChIKey of 4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide?
The InChIKey is PMJYWFZCXDJDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N2OS2/c1-5-6(2)18-12(7(5)4-15)16-11(17)9-3-8(13)10(14)19-9/h3H,1-2H3,(H,16,17).
What are the key properties of 4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide?
4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide has a molecular weight of 420.15 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 22830462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).