4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide

C22H19N3O3S — CID 1107403

IUPAC4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide
SMILESCc1ccccc1NC(=O)c1sc(NC(=O)COc2ccccc2)c(C#N)c1C
InChIInChI=1S/C22H19N3O3S/c1-14-8-6-7-11-18(14)24-21(27)20-15(2)17(12-23)22(29-20)25-19(26)13-28-16-9-4-3-5-10-16/h3-11H,13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyMDJIHKQIBYSRJG-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.51
Rot. Bonds6

About 4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide

4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide (PubChem CID 1107403) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide
PubChem CID1107403
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide
SMILESCc1ccccc1NC(=O)c1sc(NC(=O)COc2ccccc2)c(C#N)c1C
InChIInChI=1S/C22H19N3O3S/c1-14-8-6-7-11-18(14)24-21(27)20-15(2)17(12-23)22(29-20)25-19(26)13-28-16-9-4-3-5-10-16/h3-11H,13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyMDJIHKQIBYSRJG-UHFFFAOYSA-N
XLogP4.51
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-(2-fluorophenyl)-3-methyl-5-[[2-(2-methylphenoxy)acetyl]amino]thiophene-2-carboxamide
CID 1131032
methyl 5-[(2,3-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 1130870
N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-2-phenoxyacetamide
CID 1246602
4-cyano-N-(2-methoxyphenyl)-3-methyl-5-[(2-methylbenzoyl)amino]thiophene-2-carboxamide
CID 1107381
ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 1038818
propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate
CID 4205797
2-(4-methylphenoxy)-N-(2-methylphenyl)acetamide
CID 836156
[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-benzamidobenzoate
CID 4991492
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[(2-naphthalen-1-yloxyacetyl)amino]thiophene-3-carboxylate
CID 3859687
3-[2-(2-methylanilino)-2-oxoethoxy]benzoic acid
CID 3420785
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide (CID 1107403) is 4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide is Cc1ccccc1NC(=O)c1sc(NC(=O)COc2ccccc2)c(C#N)c1C.
What is the InChIKey of 4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide?
The InChIKey is MDJIHKQIBYSRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14-8-6-7-11-18(14)24-21(27)20-15(2)17(12-23)22(29-20)25-19(26)13-28-16-9-4-3-5-10-16/h3-11H,13H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide?
4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide is sourced from PubChem (CID 1107403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).