4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid

C21H16N4O2S — CID 10293633

IUPAC4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid
SMILESN#Cc1ccc(Cn2cncc2CNc2cccc3sc(C(=O)O)cc23)cc1
InChIInChI=1S/C21H16N4O2S/c22-9-14-4-6-15(7-5-14)12-25-13-23-10-16(25)11-24-18-2-1-3-19-17(18)8-20(28-19)21(26)27/h1-8,10,13,24H,11-12H2,(H,26,27)
InChIKeyDATITYQTQSQMHD-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.33
Rot. Bonds6

About 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid

4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid (PubChem CID 10293633) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid
PubChem CID10293633
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid
SMILESN#Cc1ccc(Cn2cncc2CNc2cccc3sc(C(=O)O)cc23)cc1
InChIInChI=1S/C21H16N4O2S/c22-9-14-4-6-15(7-5-14)12-25-13-23-10-16(25)11-24-18-2-1-3-19-17(18)8-20(28-19)21(26)27/h1-8,10,13,24H,11-12H2,(H,26,27)
InChIKeyDATITYQTQSQMHD-UHFFFAOYSA-N
XLogP4.33
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-[[(3-butyl-1-benzothiophen-7-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 141062019
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide
CID 70230844
methyl 3-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoate
CID 10368640
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426
3-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 141033978
3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66119257
4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048856
4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 44592535
4-[[5-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 91108502
4-[[5-[[[(3S)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11048052
2-[[1-carboxy-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 20595980
4-[[5-[(methylideneamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 90951320

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid (CID 10293633) is 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid is N#Cc1ccc(Cn2cncc2CNc2cccc3sc(C(=O)O)cc23)cc1.
What is the InChIKey of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid?
The InChIKey is DATITYQTQSQMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c22-9-14-4-6-15(7-5-14)12-25-13-23-10-16(25)11-24-18-2-1-3-19-17(18)8-20(28-19)21(26)27/h1-8,10,13,24H,11-12H2,(H,26,27).
What are the key properties of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid?
4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 10293633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).