[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C22H22N4O4S — CID 24518241

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C22H22N4O4S/c1-12-13(2)31-20(24-14(3)27)19(12)22(29)30-11-18(28)15(10-23)21-25(4)16-8-6-7-9-17(16)26(21)5/h6-9H,11H2,1-5H3,(H,24,27)
InChIKeySGCFWWZQHYDGLU-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.37
Rot. Bonds5

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 24518241) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID24518241
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C22H22N4O4S/c1-12-13(2)31-20(24-14(3)27)19(12)22(29)30-11-18(28)15(10-23)21-25(4)16-8-6-7-9-17(16)26(21)5/h6-9H,11H2,1-5H3,(H,24,27)
InChIKeySGCFWWZQHYDGLU-UHFFFAOYSA-N
XLogP3.37
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
CID 24671196
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-(2-acetylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483358
[2-(2-chloroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2339854
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate
CID 55546744
[2-oxo-2-(1-phenylethylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914931
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 3905005
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483554
[2-(4-ethylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483579
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 15978073
[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 24586816
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 8521787

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 24518241) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is SGCFWWZQHYDGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-12-13(2)31-20(24-14(3)27)19(12)22(29)30-11-18(28)15(10-23)21-25(4)16-8-6-7-9-17(16)26(21)5/h6-9H,11H2,1-5H3,(H,24,27).
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 24518241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).