[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate

C22H20N4O4S — CID 24671196

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
SMILESCN1C(=C(C#N)C(=O)COC(=O)c2ccc(NC(=O)C3CC3)s2)N(C)c2ccccc21
InChIInChI=1S/C22H20N4O4S/c1-25-15-5-3-4-6-16(15)26(2)21(25)14(11-23)17(27)12-30-22(29)18-9-10-19(31-18)24-20(28)13-7-8-13/h3-6,9-10,13H,7-8,12H2,1-2H3,(H,24,28)
InChIKeyBPASIWLVCBDCSG-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.14
Rot. Bonds6

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

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate (PubChem CID 24671196) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
PubChem CID24671196
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
SMILESCN1C(=C(C#N)C(=O)COC(=O)c2ccc(NC(=O)C3CC3)s2)N(C)c2ccccc21
InChIInChI=1S/C22H20N4O4S/c1-25-15-5-3-4-6-16(15)26(2)21(25)14(11-23)17(27)12-30-22(29)18-9-10-19(31-18)24-20(28)13-7-8-13/h3-6,9-10,13H,7-8,12H2,1-2H3,(H,24,28)
InChIKeyBPASIWLVCBDCSG-UHFFFAOYSA-N
XLogP3.14
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate (CID 24671196) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate is CN1C(=C(C#N)C(=O)COC(=O)c2ccc(NC(=O)C3CC3)s2)N(C)c2ccccc21.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate?
The InChIKey is BPASIWLVCBDCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-25-15-5-3-4-6-16(15)26(2)21(25)14(11-23)17(27)12-30-22(29)18-9-10-19(31-18)24-20(28)13-7-8-13/h3-6,9-10,13H,7-8,12H2,1-2H3,(H,24,28).
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 3.14, 6 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-(cyclopropanecarbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 24671196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).