2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid

C15H8BrCl2N3O2S — CID 141277918

IUPAC2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid
SMILESN#Cc1c(Br)sc(C2=NCC(C(=O)O)N2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H8BrCl2N3O2S/c16-13-8(4-19)11(7-2-1-6(17)3-9(7)18)12(24-13)14-20-5-10(21-14)15(22)23/h1-3,10H,5H2,(H,20,21)(H,22,23)
InChIKeyHCXOKQKXAHGKAI-UHFFFAOYSA-N
MW445.13 g/mol
LogP4.16
Rot. Bonds3

About 2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid

2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid (PubChem CID 141277918) has the molecular formula C15H8BrCl2N3O2S and a molecular weight of 445.13 g/mol. Its IUPAC name is 2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid
PubChem CID141277918
Molecular FormulaC15H8BrCl2N3O2S
Molecular Weight445.13 g/mol
Exact Mass442.89
IUPAC Name2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid
SMILESN#Cc1c(Br)sc(C2=NCC(C(=O)O)N2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H8BrCl2N3O2S/c16-13-8(4-19)11(7-2-1-6(17)3-9(7)18)12(24-13)14-20-5-10(21-14)15(22)23/h1-3,10H,5H2,(H,20,21)(H,22,23)
InChIKeyHCXOKQKXAHGKAI-UHFFFAOYSA-N
XLogP4.16
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.13
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,4-dichlorophenyl)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 68529304
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(2,3,4,5-tetrahydropyridin-6-yl)thiophen-2-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 91055302
3-chloro-5-(2,4-dichlorophenyl)-1,2-thiazole-4-carbonitrile
CID 706068
5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 86640157
5-(2-amino-3,4-dihydropyridin-4-yl)-4-cyano-3-(2,4-dichlorophenyl)thiophene-2-carboxamide
CID 70864998
2-bromo-4-(2,4-dichlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 58094854
1-[4-cyano-3-(2,4-dichlorophenyl)-5-morpholin-4-ylthiophen-2-yl]-1-(2-hydroxyethyl)urea
CID 68639607
5-(6-aminopyrimidin-4-yl)-4-cyano-3-(2,4-dichlorophenyl)thiophene-2-carboxamide
CID 70839232
CID 89121331
CID 89121331
1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
CID 70804263
1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
CID 90329225
N-(2-aminoethyl)-4-cyano-3-(2,4-dichlorophenyl)-5-iodothiophene-2-carboxamide
CID 66855620

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid (CID 141277918) is 2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid is N#Cc1c(Br)sc(C2=NCC(C(=O)O)N2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid?
The InChIKey is HCXOKQKXAHGKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrCl2N3O2S/c16-13-8(4-19)11(7-2-1-6(17)3-9(7)18)12(24-13)14-20-5-10(21-14)15(22)23/h1-3,10H,5H2,(H,20,21)(H,22,23).
What are the key properties of 2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid?
2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid has a molecular weight of 445.13 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-cyano-3-(2,4-dichlorophenyl)thiophen-2-yl]-4,5-dihydro-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 141277918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).