N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide

C12H7Br2N3OS — CID 80537159

IUPACN-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide
SMILESN#Cc1cc(N)ccc1NC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H7Br2N3OS/c13-8-4-10(19-11(8)14)12(18)17-9-2-1-7(16)3-6(9)5-15/h1-4H,16H2,(H,17,18)
InChIKeyUMPQAURYOLSMLR-UHFFFAOYSA-N
MW401.08 g/mol
LogP3.98
Rot. Bonds2

About N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide

N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide (PubChem CID 80537159) has the molecular formula C12H7Br2N3OS and a molecular weight of 401.08 g/mol. Its IUPAC name is N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide
PubChem CID80537159
Molecular FormulaC12H7Br2N3OS
Molecular Weight401.08 g/mol
Exact Mass398.87
IUPAC NameN-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide
SMILESN#Cc1cc(N)ccc1NC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H7Br2N3OS/c13-8-4-10(19-11(8)14)12(18)17-9-2-1-7(16)3-6(9)5-15/h1-4H,16H2,(H,17,18)
InChIKeyUMPQAURYOLSMLR-UHFFFAOYSA-N
XLogP3.98
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.08
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-cyanophenyl)-5-methylthiophene-2-carboxamide
CID 43548914
N-(4-amino-2-cyanophenyl)-4-bromobenzamide
CID 43549008
4,5-dibromo-N-(2-chloro-4-cyanophenyl)thiophene-2-carboxamide
CID 103811052
N-(4-amino-2-cyanophenyl)-2,5-dibromobenzamide
CID 114367683
N-(4-aminophenyl)-4,5-dibromothiophene-2-carboxamide
CID 78984489
N-(4-amino-2-cyanophenyl)-2-bromo-4-chlorobenzamide
CID 107986297
N-(4-amino-2-cyanophenyl)-4-iodobenzamide
CID 43548881
5-bromo-N-(2-cyano-4-fluorophenyl)-4-methylthiophene-2-carboxamide
CID 79953525
N-(4-amino-2-cyanophenyl)-5-methylfuran-3-carboxamide
CID 114818637
2,4-diamino-N-(4-bromo-2-cyanophenyl)benzamide
CID 82702808
4,5-dibromo-N-(4-cyano-1H-pyrazol-5-yl)thiophene-2-carboxamide
CID 78913819
5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987442

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide?
The IUPAC name of N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide (CID 80537159) is N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide.
What is the SMILES notation for N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide?
The canonical SMILES for N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide is N#Cc1cc(N)ccc1NC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide?
The InChIKey is UMPQAURYOLSMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2N3OS/c13-8-4-10(19-11(8)14)12(18)17-9-2-1-7(16)3-6(9)5-15/h1-4H,16H2,(H,17,18).
What are the key properties of N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide?
N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide has a molecular weight of 401.08 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-cyanophenyl)-4,5-dibromothiophene-2-carboxamide is sourced from PubChem (CID 80537159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).