[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

C24H26N4O4S — CID 30685511

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C24H26N4O4S/c1-14-11-19(26-23(31)24(2,3)4)33-20(14)22(30)32-13-18(29)15(12-25)21-27(5)16-9-7-8-10-17(16)28(21)6/h7-11H,13H2,1-6H3,(H,26,31)
InChIKeyUKCXQMBPGZLGNA-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.09
Rot. Bonds5

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 30685511) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID30685511
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C24H26N4O4S/c1-14-11-19(26-23(31)24(2,3)4)33-20(14)22(30)32-13-18(29)15(12-25)21-27(5)16-9-7-8-10-17(16)28(21)6/h7-11H,13H2,1-6H3,(H,26,31)
InChIKeyUKCXQMBPGZLGNA-UHFFFAOYSA-N
XLogP4.09
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.09
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] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 24518241
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
CID 24671196
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 24530456
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 17467558
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 18130983
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 30036936
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 43037181
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate
CID 30700296
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55568016
(1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 24579275
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
CID 24671261
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48703147

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (CID 30685511) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is UKCXQMBPGZLGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-14-11-19(26-23(31)24(2,3)4)33-20(14)22(30)32-13-18(29)15(12-25)21-27(5)16-9-7-8-10-17(16)28(21)6/h7-11H,13H2,1-6H3,(H,26,31).
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 4.09, 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] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 30685511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).