4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile

C31H34ClN3OS — CID 44513780

IUPAC4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CN(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C31H34ClN3OS/c32-24-17-15-22(16-18-24)29(36)28-27(30(37-31(28)34)23-13-11-21(19-33)12-14-23)20-35(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h11-18,25-26H,1-10,20,34H2
InChIKeyUZRXRNVGADJIDL-UHFFFAOYSA-N
MW532.15 g/mol
LogP8.22
Rot. Bonds7

About 4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile

4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile (PubChem CID 44513780) has the molecular formula C31H34ClN3OS and a molecular weight of 532.15 g/mol. Its IUPAC name is 4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile
PubChem CID44513780
Molecular FormulaC31H34ClN3OS
Molecular Weight532.15 g/mol
Exact Mass531.21
IUPAC Name4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CN(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C31H34ClN3OS/c32-24-17-15-22(16-18-24)29(36)28-27(30(37-31(28)34)23-13-11-21(19-33)12-14-23)20-35(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h11-18,25-26H,1-10,20,34H2
InChIKeyUZRXRNVGADJIDL-UHFFFAOYSA-N
XLogP8.22
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.15
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

[2-amino-4-[(dicyclohexylamino)methyl]-5-[4-(2-methoxyethoxy)phenyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 44515589
2-[5-bromo-3-(4-chlorobenzoyl)-4-[(dicyclohexylamino)methyl]thiophen-2-yl]isoindole-1,3-dione
CID 67212078
4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile
CID 10858964
[2-amino-4-[(4-fluorophenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
CID 122188047
[2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 122188050
4-chloro-N-(cyanomethyl)-N-cyclohexylbenzamide
CID 94699877
4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile
CID 67211953
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
[2-amino-4-[(2,4-dimethoxyphenyl)methyl]-5-phenylthiophen-3-yl]-(4-chlorophenyl)methanone
CID 122188060
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
1-(4-chlorophenyl)-2-[cyclohexyl(methyl)amino]ethanone
CID 43219367
1-(4-cyanophenyl)-1-cyclopentylurea
CID 90850175

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile?
The IUPAC name of 4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile (CID 44513780) is 4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile is N#Cc1ccc(-c2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CN(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of 4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile?
The InChIKey is UZRXRNVGADJIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3OS/c32-24-17-15-22(16-18-24)29(36)28-27(30(37-31(28)34)23-13-11-21(19-33)12-14-23)20-35(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h11-18,25-26H,1-10,20,34H2.
What are the key properties of 4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile?
4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile has a molecular weight of 532.15 g/mol, XLogP of 8.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-(4-chlorobenzoyl)-3-[(dicyclohexylamino)methyl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 44513780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).