ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate

C25H20ClN5O4S — CID 127029312

IUPACethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCc2cncn2Cc2ccc([N+](=O)[O-])cc2)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H20ClN5O4S/c1-2-35-25(32)23-22(17-5-7-18(26)8-6-17)21(11-27)24(36-23)29-13-20-12-28-15-30(20)14-16-3-9-19(10-4-16)31(33)34/h3-10,12,15,29H,2,13-14H2,1H3
InChIKeyPHKFROGFEMALBY-UHFFFAOYSA-N
MW521.99 g/mol
LogP5.88
Rot. Bonds9

About ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate

ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate (PubChem CID 127029312) has the molecular formula C25H20ClN5O4S and a molecular weight of 521.99 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate
PubChem CID127029312
Molecular FormulaC25H20ClN5O4S
Molecular Weight521.99 g/mol
Exact Mass521.09
IUPAC Nameethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCc2cncn2Cc2ccc([N+](=O)[O-])cc2)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H20ClN5O4S/c1-2-35-25(32)23-22(17-5-7-18(26)8-6-17)21(11-27)24(36-23)29-13-20-12-28-15-30(20)14-16-3-9-19(10-4-16)31(33)34/h3-10,12,15,29H,2,13-14H2,1H3
InChIKeyPHKFROGFEMALBY-UHFFFAOYSA-N
XLogP5.88
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.99
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032892
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate
CID 23819260
ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate
CID 59250029
ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 23775054
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172
methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate
CID 42598064
ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
CID 162645172
N-[(2S)-4-methyl-1-(naphthalen-1-ylmethylamino)pentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide
CID 142634406
ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 39732279
2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline
CID 66135647
ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate (CID 127029312) is ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(NCc2cncn2Cc2ccc([N+](=O)[O-])cc2)c(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate?
The InChIKey is PHKFROGFEMALBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O4S/c1-2-35-25(32)23-22(17-5-7-18(26)8-6-17)21(11-27)24(36-23)29-13-20-12-28-15-30(20)14-16-3-9-19(10-4-16)31(33)34/h3-10,12,15,29H,2,13-14H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate?
ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate has a molecular weight of 521.99 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 127029312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).